RESEARCH PUBLICATIONS


Papers are numbered chronologically, listed in reverse chronological order, and organized according to the categories of independent (A & B), post-doctoral (C) and doctoral (D) research.



A. Independent Research at MU

96.
Part 15 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Near-Perfect Dipole Parallel-Alignment in the Highly Anisotropic Crystal Structure of
4-Iodoacetophenone-(4-methoxyphenylethylidene) Hydrazone."
Michael Lewis, Charles Barnes, and Rainer Glaser
Crystal Structure Communication, submitted 11/00.

95.
Part 14 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Arene-Arene Double T-Contacts and Azine-Arene Contacts as Lateral Synthons: Non-Covalent Interactions
in the Highly Anisotropic Crystal Structures of 4-Halo-Substituted Acetophenone Azines."
Michael Lewis and Rainer Glaser
Article, submitted 11/00.

94.
Part 4 in the Series "Theoretical Studies of DNA Base Deamination."
"Azaryne Cations, Hetero-Analogs of Phenyl Cations or Cyclic Nitrilium Ions?
An Ab Initio Study of Dative Bonding in Cations Obtained by Cytosine Deamination."
Sundeep Rayat and Rainer Glaser
Article, submitted 10/00.

93.
"Aspirin. An Ab Initio Quantum-Mechanical Study
of Conformational Preferences and of Neighboring Group Interactions."
Rainer Glaser
Article, J. Org. Chem., 2001, 66, xxx-xxx. (pdf file).
Online Supporting Visualization Tools:
Structures of Aspirin, Benzoic Acid and Phenyl Acetate.

92.
Part 4 in the Series "Nucleophilic Additions to Heterocumulenes."
"Polarizabilities of Carbon Dioxide and Carbodiimide. Assessment of Theoretical Model Dependencies
on Dipole Polarizabilities and Dipole Polarizability Anisotropies."
Michael Lewis, Zhengyu Wu, and Rainer Glaser
Article, J. Phys. Chem. A, 2000, 104, 11355-11361. (pdf file).
Electronic Reprint. Digital Object Identifier

91.
Part 3 in the Series "Nucleophilic Additions to Heterocumulenes."
"A Higher Level Ab Initio Quantum-Mechanical Study of the
Quadrupolarity of Carbodiimide. Comparison to Carbon Dioxide."
Rainer Glaser, Michael Lewis, and Zhengyu Wu
Article, submitted. (pdf file).

90.
Part 2 in the Series "Numerical Simulation of Molecular Crystals."
"Lattice Sum Calculations for 1/rp Interactions via Multipole Expansions and Euler Summations."
Don Steiger (a) and Rainer Glaser* (b)
(a) Department of Mathematics and (b) Department of Chemistry
Article in J. Comp. Chem. 2001, 22, 208-215. (Abstract) DOI
Published Online: December 13, 2000.

89.
Part 2 in the Series "Nucleophilic Additions to Heterocumulenes."
"A Higher Level ab Initio Quantum-Mechanical Study
of the Quadrupole Moment Tensor Components of Carbon Dioxide."
Rainer Glaser, Zhengyu Wu and Michael Lewis
Article in J. Mol. Struct. 2000, xxx, xxx-xxx.
Invited Contribution to a Special Issue in Honor of Prof. Norman Lou Allinger.

88.
Part 13 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Conformational Effects On The Quadrupolarity of Azines.
An ab Initio Quantum-Mechanical Study Of A Lateral Synthon."
Rainer Glaser, Michael Lewis and Zhengye Wu
Article in J. Mol. Model. 2000, 6, 86-98. (pdf file)
Online Supporting Visualization Tools: Optimized Structures.
Dedicated to Paul von Rague Schleyer on the occasion of his 70th birthday.
Invited Contribution to a Festschrift in Honor of Paul von Rague Schleyer

87.
Part 12 in the Series "Stereochemistry and Stereoelectronics of Azines."
"The Crystal Structure of 4-Iodoacetophenone Azine"
Michael Lewis, Charles Barnes and Rainer Glaser*
Crystal Structure Communication in J. Chem. Crystallogr. 1999, 29, 1043-1048.

86.
"Conformational Preferences and Pathways for Enantiomerization and
Diastereomerization of Benzyl Alcohol. Data Mining and Ab Initio Quantum-Mechanical Study."
Rainer Glaser* and G. Richard Nichols
Article in J. Org. Chem. 2000, 65, 755-766. (pdf file).
Electronic Reprint. Digital Object Identifier
Online Supporting Visualization Tools:
MP2(full)/6-31G* structures of benzyl alcohols and gallery of X-ray structures.


85.
"Influence of Intermolecular Interactions on the Structural Properties of para Hexaphenyl."
S. Guha (a), W. Graupner (b), R. Resel (b), M. Chandrasekhar (a),
H. R. Chandrasekhar (a), R. Glaser (c), and G. Leising (b)
(a) Department of Physics and Astronomy, University of Missouri-Columbia,
(b) Institut fuer Festkoerperphysik, Technische Universitaet Graz, Graz, Austria,
(c) Department of Chemistry, University of Missouri-Columbia.
Full Paper, submitted August 1999.

84.
Part 2 in the Series "Homopolyatomic Bismuth Ions."
"Electronic Excitations in Homopolyatomic Bismuth Cations.
Spectroscopic Measurements in Molten Salts and Ab Initio CI-Singles Study."
Graeme Day and Rainer Glaser*
Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA
Noriyuki Shimomura, Atsushi Takamuku, and Kazuhiko Ichikawa*
Division of Material Science, Graduate School of Environmental Earth Science,
Hokkaido University, Sapporo 060, Japan
Article, Chem. Eur. J. 2000, 6, 1078-1086.
Virtual Reality Visualization of MOs and Electron Densities

83.
Part 11 in the Series "Stereochemistry and Stereoelectronics of Azines."
"4-Chloroacetophenone-(4-methoxyphenylethylidene)hydrazone."
Michael Lewis, Charles Barnes, and Rainer Glaser
Crystal Structure Communication in Acta Cryst. C, 2000, 56, 393-396. (pdf-file)
Copyright © International Union of Crystallography, Acta Cryst. C56, 393-396

82.
Part 3 in the Series "Theoretical Studies of DNA Base Deamination."
"Single- and Double-Proton-Transfer in the Aggregate Between Cytosine and Guaninediazonium Ion."
Rainer Glaser and Michael Lewis
Communication in Organic Letters 1999, 1, 273-276. (pdf file)
Web Release June 4, 1999.

81.
"An ab Initio Quantum-Mechanical Study of the Stability of Cyclic alpha-Acetoxy-N-nitrosamines:
Amine N-to-NO Dative Bonding in alpha-Hydroxy-N-nitrosamines versus
N-to-Carbocation Dative Bonding in N-nitrosiminium Ions."
Rainer Glaser
Article in J. Am. Chem. Soc. 1999, 121, 5170-5175. (pdf file)
(June 16 issue). Electronic Reprint. Digital Object Identifier

80.
Part 2 in the Series "Theoretical Studies of DNA Base Deamination."
"Theoretical Studies of DNA Base Deamination.
2. Ab Initio Study of DNA Base Diazonium Ions and of Their Linear, Unimolecular Dediazoniation Paths."
Rainer Glaser, Sundeep Rayat, Michael Lewis, Man-Shick Son and Sarah Meyer
Article in J. Am. Chem. Soc. 1999, 121, 6108-6119. (pdf file)
(Issue 26, July 7) Electronic Reprint. Digital Object Identifier

79.
Part 10 in the Series "Stereochemistry and Stereoelectronics of Azines."
"4-Methoxybenzaldehyde-(pentafluorophenylmethylidene)hydrazone."
Michael Lewis (a), Charles Barnes (a), Bruce A. Hathaway (b), and Rainer Glaser* (a)
(a) Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211
(b) Department of Chemistry, Southeast Missouri State University, Cape Girardeau, Missouri 63701
Crystal Structure Communication in Acta Cryst. C 1999, 55, 975-978.

78.
"Sigma-Dative and Pi-Backdative Phenyl Cation-Dinitrogen Interactions
and Opposing Sign Reaction Constants in Dual Substituent Parameter Relations."
Rainer Glaser* (a), Christopher J. Horan (a), Michael Lewis (a) and Heinrich Zollinger* (b)
(a) Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211
(b) Technisch-Chemisches Laboratorium, Eidgenoessische Technische Hochschule, CH-8092 Zuerich, Switzerland
Article in J. Org. Chem. 1999, 64, 902-913. (pdf file) (Supporting Information)

77.
"High Pressure Studies on the Planarity of para Hexaphenyl."
S. Guha (a), W. Graupner (b), R. Resel (b), M. Chandrasekhar (a),
H. R. Chandrasekhar (a), R. Glaser (c), and G. Leising (b)
(a) Department of Physics and Astronomy, University of Missouri-Columbia,
(b) Institut fuer Festkoerperphysik, Technische Universitaet Graz, Graz, Austria,
(c) Department of Chemistry, University of Missouri-Columbia.
Communication in Synthetic Metals 1999, 101, 180-181. (pdf file)

76.
Book Review
"Dicoordinated Carbocations"
Zvi Rappoport and Peter J. Stang, Editors, Wiley, Chichester 1997, 466 pp., ISBN 0-471-967-51-3.
Angew. Chem. Int. Ed. Engl. 1998, 37, 2738-39.
Angew. Chem. 1999, 111, 2610-2611.

75.
Book Review
"The Chemistry of the hydrazo, azo, and azoxy groups/. Vol. 2"
Paul Patai, Editor, Wiley, Chichester 1997, 822 pp., hardcover, ISBN 0-471-96885-4.
Angew. Chem. Int. Ed. Engl. 1998, 37, 3189-90.
Angew. Chem. 1998, 110, 3067-68.

74.
Part 9 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Synthesis, Structure, Electrostatic Properties and Spectroscopy of 3-Methyl-4,5,6,7-Tetrafluoro-1H-Indazole.
An Experimental and ab Initio Computational Study."
Bruce Hathaway* (a), Graeme Day (b), Michael Lewis (b), and Rainer Glaser* (b)
(a) Department of Chemistry, Southeast Missouri State University, Cape Girardeau, MO 63701
(b) Department of Chemistry, University of Missouri-Columbia, Columbia, MO 65211
J. Chem. Soc, Perkin Trans. 2 1998, 2713-2720. (pdf file)

73.
"On the Planarity of para Hexaphenyl."
S. Guha (a), W. Graupner (b), R. Resel (b), M. Chandrasekhar (a),
H. R. Chandrasekhar (a), R. Glaser (c), and G. Leising (b)
(a) Department of Physics and Astronomy, University of Missouri-Columbia,
(b) Institut fuer Festkoerperphysik, Technische Universitaet Graz, Graz, Austria,
(c) Department of Chemistry, University of Missouri-Columbia.
Communication in Phys. Rev. Lett. 1999, 82, 3625.

72.
We made the cover of the October issue!
Part 8 in the Series "Stereochemistry and Stereoelectronics of Azines."
"The supramolecular architecture of 4-aminoacetophenone (1-(4-fluorophenyl)ethylidene)hydrazone hydrate.
Double T-Contacts and Extremely Low-Density Water Layers in a Mixed Azine."
Michael Lewis, Charles L. Barnes, and Rainer Glaser*
Article in Can. J. Chem. 1998, 76, 1371-1378. (Abstract)

71.
Part 1 in the Series "Nucleophilic Additions to Heterocumulenes."
"Synergism of Catalysis and Reaction Center Rehybridization.
An ab Initio Study of the Hydrolysis of the Parent Carbodiimide."
Michael Lewis and Rainer Glaser*
Communication in J. Am. Chem. Soc. 1998, 120, 8541-8542. (pdf file)
Dedicated to Ernst Glaser on the occasion of his 65th birthday.

70.
Part 1 in the Series "Numerical Simulation of Molecular Crystals."
"Crystal Potential Formula for the Calculation of Crystal Lattice Sums."
Don Steiger (a), Calvin Ahlbrandt (a) and Rainer Glaser* (b)
(a) Department of Mathematics and (b) Department of Chemistry
Letter in J. Phys. Chem. B 1998, 102, 4257-4260. (pdf file)

69.
Part 7 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Asymmetrization Effects on the Structures and Populations of the Ground State
of Dipolar Donor-Acceptor Substituted Molecular Organic NLO Materials."
Rainer Glaser* and Grace S. Chen
J. Comp. Chem. 1998, 19, 1130-1140. Abstract
(Special issue of the Journal of Computational Chemistry in tribute to Prof. Allinger)
Dedicated to Prof. Norman L. Allinger on the occasion of his 70th birthday.

68.
"Neutron Diffraction of Homopolyatomic Bismuth Ions in Liquid Bi5(AlCl4)3
and ab Initio Study of the Structure and Bonding of the Isolated Bi53+ Ion."
Kazuhiko Ichikawa,* Tetsuo Yamanaka and Atsushi Takamuku
Division of Material Science, Graduate School of Environmental Earth Science,
Hokkaido University, Sapporo 060, Japan
Rainer Glaser*
Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211, USA
Inorg. Chem. 1997, 36, 5284-5290.

67.
"Electron Density Relaxation and Opposing Sign Reaction Constants
in Dual Substituent Parameter Relations in Dediazoniation Reactions."
Rainer Glaser*, Christopher J. Horan, and Heinrich Zollinger*
Angew. Chem. 1997, 109, 2324-2328.
Angew. Chem. Int. Ed. Engl. 1997, 36, 2210-2213.
Dedicated to Prof. Dr. Dieter Seebach on the occasion of his 60th birthday.

66.
"The Slope Ratio Method: A Simple and Accurate Method
to Extract the First Hyperpolarizability from EFISH Measurements."
Chang Sheng Liu, Rainer Glaser, Paul Sharp, and John F. Kauffman*
J. Phys. Chem. A 1997, 101, 7176-7181.

65.
We made the cover of the August issue!
"The Cation-Dinitrogen Interaction in "Benzyldiazonium Ion". Preferential Electrostatic Complex Formation and Dinitrogen Catalysis of Benzyl Cation Rotational Automerization."
Rainer Glaser and David Farmer
Chem. Eur. J. 1997, 3, 1244-1253.
Dedicated to Prof. Dr. Guenter Haefelinger on the occasion of his 60th birthday.

64.
"Electronic Structure Analysis of the Nonlinear Optical Materials 4-Nitro-pyridine N-oxide (NPO) and 3-Methyl-4-nitropyridine N-oxide (POM)."
Rainer Glaser and Grace Shiahuy Chen
Chem. Mater. 1997, 9, 28-35.
Online supporting material (requires Chem. Mat. Subscription)
Complimentary abstract and supporting material in pdf format: Part 1, Part 2, Part 3.

63.
Part 3 in the Series "Electron and Spin Density Analysis of Radicals."
"Effects of Electron Correlation and Spin Projection on Rotational Barriers of
Thiocarbenium Ion [C(SH)3]+ and Radical Dication [C(SH)3]2+."
Rainer Glaser,*a Grace Shiahuy Chen,a and Hansjoerg Gruetzmacherb
J. Comput. Chem. 1997, 18, 1023-1035.
(a) Department of Chemistry, University of Missouri, Columbia, Missouri, USA
(b) ETH Zuerich, Laboratorium fuer Anorganische Chemie, Switzerland
Dedicated to Prof. Andrew Streitwieser, University of California, Berkeley, on the occasion of his 70th birthday.

62.
"Pyrimidine Ring Opening in the Unimolecular Dediazoniation of Guanine Diazonium Ion. An ab Initio Theoretical Study of the Mechanism of Nitrosative Guanosine Deamination."
Rainer Glaser and Man-Shick Son
J. Am. Chem. Soc. 1996, 118, 10942-10943.

61.
"Inductive and Conjugative S->C Polarizations in "Trithiocarbenium Ions" [C(SH)3]+ and [C(SH)3].,2+. Potential Energy Surface Analysis, Electronic Structure Motif and Spin Density Distribution."
Rainer Glaser*(a), Godwin Sik-Cheung Choy (a), Grace Shiahuy Chen (a), and Hansjoerg Gruetzmacher*(b)
J. Am. Chem. Soc. 1996, 118, 11617-11628.
(a) University of Missouri-Columbia, Columbia, Missouri, USA
(b) ETH Zuerich, Laboratorium fuer Anorganische Chemie, Switzerland.

60.
Part 6 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Dipole-Aligned Molecular Crystalline Materials for Nonlinear Optics."
Rainer Glaser and Grace Shiahuy Chen
Poly. Mat. Sci. Eng. 1996, 75, 229.

59.
"Dipole Moments of the Nonlinear Optical Materials NPO and POM."
Grace Shiahuy Chen, ChangSheng Liu, Rainer Glaser* and John F. Kauffman*
Chem. Commun. 1996, 1719-1720.

58.
Part 6 in the series "Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions."
"Interpretation of Neighboring Group Interactions in Crystal Structures. A Solid State and Quantum-Chemical Study of "Incipient Nucleophilic Attack" in 2-Diazonium Benzoic Acid and Its Benzoate."
Rainer Glaser* and Christopher J. Horan
Can. J. Chem. 1996, 74, 1200-1214.
Contribution to a Special Issue Dedicated to Professor Richard F. W. Bader on the Occasion of his 65th Birthday

57.
"Tris(chalogeno)carbenium-Ionen C(XR)3+ (X = O, S, Se, Te): Ein experimenteller und quantenmechanischer Vergleich."
Dietmar Ohlmann (a), Christina M. Marchand (a), Hansjörg Grützmacher*(a), Grace Shiahuy Chen (b), David Farmer (b), Rainer Glaser* (b), Antonio Currao (a), Reinhard Nesper (a) and Hans Pritzkow (c)
Angew. Chem. 1996, 108, 317-319.
Angew. Chem. Int. Ed. Engl. 1996, 35, 300-303.
(a) ETH Zürich, Laboratorium für Anorganische Chemie,Switzerland
(b) Department of Chemistry, University of Missouri, Columbia, Missouri, USA
(c) Anorganisch Chemisches Institut der Universität, Universität Heidelberg, Germany.

56.
"A Theoretical Analysis of 2,3-Sigmatropic Shifts in Allylic Sulfilimines and Sulfoximines."
Michael Harmata,* Rainer Glaser,* and Grace Shiahuy Chen
Tetrahedron Letters 1995, 36, 9145-9148.

55.
"Crystal Structures and Packing of the Tricarbonylbis(phosphine)iron(0) Complexes trans-Fe(CO)3L2 (L = PPh2Me, PPh3). Interplay between Arene-Arene Interactions and Phosphine Conformations."
Rainer Glaser, Paul E. Haney, Charles L. Barnes
Inorg. Chem. 1996, 35, 1758-1764.

54.
Part 5 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Push-Pull Substitution versus Intrinsic or Packing Related N-N Gauche Preferences in Azines. Synthesis, Crystal Structures and Packing of Asymmetrical Acetophenone Azines."
Grace S. Chen, Jason K. Wilbur, Charles L. Barnes, Rainer Glaser
J. Chem. Soc., Perkin Trans. 2 1995, 2311-2317.

53.
"Why Do Nitroso Compounds Dimerize While Their Oxime Tautomers Do Not? A Structural Study of the trans-Dimer of 2-Chloro-2-methyl-3-nitrosobutane and Higher Level ab Initio Study of Thermodynamic Stabilities and Electronic Structures of Configurational Isomers of Diazene Dioxides."
Rainer Glaser,* R. Kent Murmann,* and C. L. Barnes
J. Org. Chem. 1996, 61, 1047-1058.

52.
"A Hexanuclear Copper Arylselenolate: Synthesis, Structure, and Proposal for Its Rearrangement."
Dietmar Ohlmann (a), Hans Pritzkow (b), Hansjörg Grützmacher* (a), Mitchell Anthamatten (c),
and Rainer Glaser*(c)
Chem. Commun. 1995, 1011-1012.
(a) Institut für Anorganische und Allgemeine Chemie, Universität Freiburg, Germany, (b) Anorganisch Chemisches Institut der Universität, Universität Heidelberg, Germany, (c) Department of Chemistry, University of Missouri, Columbia, Missouri 65211.

51.
"Vibrational Analysis of Nucleic Acids. II. Ab Initio Calculations of the Molecular Force Field and Normal Modes of Dimethyl Phosphate."
Yifu Guan (a), Godwin Sik-Cheung Choy (b), Rainer Glaser (b), George J. Thomas, Jr. *(a)
J. Phys. Chem. 1995, 99, 12054-12062.
(a) Division of Cell Biology and Biophysics, School of Biological Sciences, University of Missouri-Kansas City, (b) Department of Chemistry, University of Missouri, Columbia, Missouri 65211.

50.
Part 4 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Comparative Analysis of Crystal Structures of (E,E)-Configured para-Substituted Acetophenone Azines with Halogen, Oxygen, Nitrogen, and Carbon Functional Groups."
Rainer Glaser, Grace Shiahuy Chen, Mitchell Anthamatten, and Charles L. Barnes
J. Chem. Soc., Perkin Trans. 2 1995, 1449-1458.

49.
"Benzenediazonium Ion. Generality, Consistency, and Preferability of the Electron Density Based Dative Bonding Model."
Rainer Glaser and Christopher J. Horan
J. Org. Chem. 1995, 60, 7518-7528.

48.
Part 2 in the Series "Electron and Spin Density Analysis of Radicals."
"Spin Polarization versus Spin Delocalization. Topological Electron and Spin Density Analysis of the Rotational Automerization of Allyl Radical Including Electron Correlation Effects."
Rainer Glaser and Godwin Sik-Cheung Choy
J. Phys. Chem. 1994, 98, 11379-11393.

47.
"Crystal Structure of trans-Fe(CO)3(PPh3)2, Tricarbonylbis(triphenylphosphine)iron(0), and ab Initio Study of the Bonding in trans-Fe(CO)3(PH3)2."
Rainer Glaser, Young-Hee Yoo, Grace Shiahuy Chen, and Charles L. Barnes
Organometallics 1994, 13, 2578-2586.

46.
Part 3 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Polymorphism and Conformational C=N-N=C Bond Isomers of Azines: X-Ray Crystal and ab Initio Structures of Two Rotameric Structures of Methyl (para-Tolyl) Ketone Azine."
Grace Shiahuy Chen, Mitchell Anthamatten, Charles L. Barnes, and Rainer Glaser
Angew. Chem. 1994, 106, 1150-1152.
Angew. Chem. Int. Ed. Engl. 1994, 33, 1081-1083.

45.
Part 2 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Stereochemistry and Stereoelectronics of Azines. A Solid State Study of Symmetrical, (E,E)-Configured, para-Substituted (H, F, Cl, Br, CN) Acetophenone Azines."
Grace Shiahuy Chen, Mitchell Anthamatten, Charles L. Barnes, and Rainer Glaser
J. Org. Chem. 1994, 59, 4336-4340.

44.
"Higher Level Theoretical Binding Energies of Methyldiazonium Ion. Is an Experimental Reinvestigation Warranted?"
Christopher J. Horan and Rainer Glaser
J. Phys. Chem. 1994, 98, 3989-3992.

43.
"Vibrate - A Normal Mode Visualization Program. Version 2."
Rainer Glaser, Brett S. Chladny, and M. Kirk Hall
Quantum Chemistry Program Exchange, QCPE Bulletin 1993, 13, 75.

42.
"ß,ß-Dichlorovinyldiazonium or Dichloro(diazomethyl)carbenium Ion? Crystal Structure and Electron Density Distribution of ß,ß-Dichlorovinyldiazonium Hexachloroantimonate."
Grace Shiahuy Chen, Rainer Glaser, and Charles L. Barnes
Chem. Commun. 1993, 1530-1532.

41.
Part 1 in the Series "Stereochemistry and Stereoelectronics of Azines."
"Conjugation in Azines. Stereochemistry of Benzoylformate Azines in the Solid State, in Solution, and in the Gas Phase."
Rainer Glaser, Grace Shiahuy Chen, and Charles L. Barnes
J. Org. Chem. 1993, 58, 7446-7455.
Herrn Ernst Glaser zum 60.ten Geburtstag gewidmet.

40.
Part 1 in the Series "Electron and Spin Density Analysis of Radicals."
"Electron and Spin Density Analysis of Spin-Projected Unrestricted Hartree-Fock Density Matrices of Radicals."
Rainer Glaser and Godwin Sik-Cheung Choy
J. Phys. Chem. 1993, 97, 3188-3198.

39.
Part 2 in the Series "Phosphorus Analoges of Diazonium Ions."
"Phosphorus Analogues of Diazonium Ions. 2. Protonation of N2, PN, and P2."
Rainer Glaser, Christopher J. Horan, and Paul E. Haney
J. Phys. Chem. 1993, 97, 1835-1844.

38.
Part 5 in the Series "Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions."
"Crystal Structure of the Explosive Parent Benzyne Precursor: 2-Carboxylatobenzene-diazonium Hydrate."
Christopher J. Horan, Charles L. Barnes, and Rainer Glaser
Chem. Ber. 1993, 126, 243-249.

37.
Part 4 in the Series "Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions."
"3-Methylcarboxy-1H-Indazole. Theoretical Study of Its Formation via Intramolecular Aliphatic Diazonium Coupling and X-Ray Crystal Structure."
Rainer Glaser, Caryn L. Mummert, and Christopher J. Horan, and Charles L. Barnes
J. Phys. Org. Chem. 1993, 6, 201-214.

36.
Part 3 in the Series "Phosphorus Analoges of Diazonium Ions."
"Potential Energy Surface and Electron Density Analysis of Phosphorus Analogues of Aromatic and Aliphatic Diazonium Ions."
Rainer Glaser, Christopher J. Horan, Godwin S.-C. Choy, and Benjamin L. Harris
Phosphorus, Sulfur and Silicon 1993, 77, 73-76.

35.
Part 3 in the Series "Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions."
"Symmetrically H-Bridged Dimer of 2-Carboxylatobenzenediazonium. The 1:1 Complex between 2-Carboxybenzenediazonium Chloride and 2-Carboxylatodiazonium Zwitterion."
Christopher J. Horan, Paul E. Haney, Charles L. Barnes, and Rainer Glaser
Acta Cryst. 1993, C49, 1525-1528.

34.
"Importance of the Anisotropy of Atoms in Molecules for the Representation of Electron Density Distributions with Lewis Structures. A Case Study of Aliphatic Diazonium Ions."
Rainer Glaser and Godwin Sik-Cheung Choy
J. Am. Chem. Soc. 1993, 115, 2340-2347.

33.
"Methylnitrate, Hydrazoic Acid and Their Conjugate Acids. A Configuration Interaction Study of the Gas Phase Proton Transfer Equilibrium and of Acid-Catalyzed Fragmentation Reactions."
Rainer Glaser and Godwin Sik-Cheung Choy
J. Org. Chem. 1992, 57, 4976-4988.

32.
Part 2 in the Series "Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions."
"2-Carboxybenzenediazonium Chloride Monohydrate."
Christopher J. Horan, Charles L. Barnes, and Rainer Glaser
Acta Cryst. 1993, C49, 507-509.

31.
"Origin of the Stabilization of Vinyldiazonium Ions by ß-Substitution. First Crystal Structure of an Aliphatic Diazonium Ion: ß,ß-Diethoxyvinyldiazonium Hexachloroantimonate."
Rainer Glaser, Grace Shiahuy Chen, and Charles L. Barnes
Angew. Chem. 1992, 104, 749-752.
Angew. Chem. Int. Ed. Engl. 1992, 31, 740-743.
Dedicated to Prof. Andrew Streitwieser on the occasion of his 65th birthday.

30.
"Average Ionization Energies of Fragments in Molecules from Fragment Transfer Energies."
Rainer Glaser, Godwin Sik-Cheung Choy, and Christopher J. Horan
J. Org. Chem. 1992, 57, 995-999.

27.
Part 1 in the Series "Phosphorus Analoges of Diazonium Ions."
"Phosphorus Analogues of Diazonium Ions. Geometries, Electronic Structures, Stabilities, and Spectroscopic Properties of the P-Analogues of Methyldiazonium Ions."
Rainer Glaser, Christopher J. Horan, Godwin Sik-Cheung Choy, and Benjamin L. Harris
J. Phys. Chem. 1992, 96, 3689-3697.

25.
"Vibrate - A Normal Mode Visualization Program."
Rainer Glaser and M. Kirk Hall
Quantum Chemistry Program Exchange, QCPE 611. QCPE Bulletin 1992, 12, 17.

24.
"Efficient New Methods for the Determination of Integrated Atomic Properties via Atom Specific Electron Density Functions based on Subsets of Selected Localized Molecular Orbitals and the Reduction of the Space of the Primitives."
Rainer Glaser and Benjamin L. Harris
J. Mol. Struct. THEOCHEM 1992
, 255, 45-91.
Contribution to a Special Issue on "Electron Density and Chemical Reactivity"
Dedicated to Professor Richard F. W. Bader on the Occasion of his 60th Birthday


23.
Part 1 in the Series "Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions."
"Incipient Nucleophilic Attack as a Probe for the Electronic Structure of Diazonium Ions. An Analysis of Neighboring Group Interactions in ß-Carboxyvinyldiazonium Ions."
Rainer Glaser, Christopher Horan, Eric Nelson, and M. Kirk Hall
J. Org. Chem. 1992
, 57, 215-228.

20.
"Heterosubstituted Diazonium Ions FNN+, HONN+, and H2NNN+. Automerization, Dediazoniation, and Deprotonation."
Rainer Glaser and Godwin Sik-Cheung Choy
J. Phys. Chem. 1991, 95, 7682-7693.

19.
"Analysis of the Remarkable Difference in the Stabilities of Methyl- and Ethyldiazonium Ions."
Rainer Glaser, Godwin Sik-Cheung Choy, and M. Kirk Hall
J. Am. Chem. Soc. 1991, 113, 1109-1120.

18.
"Nitroaziridinium Ion Isomerization: Dihydrodiazete-N-Oxides and Azooxyalkenes from Aziridine Nitrosation."
Richard N. Loeppky, Qing Feng, Aloka Srinivasan, Rainer Glaser, Charles L. Barnes, and Paul R. Sharp.
J. Am. Chem. Soc. 1991, 113, 2308-2309.

15.
"Diazonium Ions. Topological Electron Density Analysis of Cyclopropenyliumdiazonium Dications and of Their Stability Toward Dediazoniation."
Rainer Glaser
J. Comput. Chem. 1990, 11, 663-679.


B. Independent Research as Graduate Student / Post-doctoral Fellow

13.
"Diazonium Ions. A Theoretical Study of Pathways to Automerization, Thermodynamic Stabilities, and Topological Electron Density Analysis of the Bonding."
Rainer Glaser
J. Phys. Chem. 1989, 93, 7993-8003.

8.
"The Density Integration Approach to Populations. A Critical Comparison of Projection Populations to Populations Defined by the Theory of Atoms in Molecules."
Rainer Glaser
J. Comput. Chem. 1989, 10, 118-135.

5.
"After Vinyl- and Aryl Cations, Alkynyl Cations: Mythos or Reality?"
Michael Hanack (a), Jan Vermehren (a), Robert Helwig (a), and Rainer Glaser (b)
Stud. Org. Chem. (Amsterdam) 1987, 31, 17-23.
(a) Institute fuer Organische Chemie, Universitaet Tuebingen, Germany
(b) Department of Chemistry, University of California, Berkeley, California

2.
"Ethynyldiazonium Ions. Possible Precursors for the Generation of C-sp-Centered Carbenium Ions? An ab Initio Study of the Linear, Unimolecular Dissociation of the Parent Ethynyl-diazonium Ion."
Rainer Glaser
J. Am. Chem. Soc. 1987, 109, 4237-4243.


C. Post-Doctoral Research

28.
"Resonance Interactions in Acyclic Systems. 4. Stereochemistry, Energetics, and Electron Distributions in 3-Center-4pi-Electron Systems A=B-C."
Kenneth B. Wiberg and Rainer Glaser
J. Am. Chem. Soc. 1992, 114, 841-850.

22.
"Stereochemistry of Metalated Aldimines. 2. A Theoretical Study of Dimeric Ion Pair Aggregates of Isomeric Lithioacetaldimines and of Their Kinetically Controlled Reaction with Formaldehyde."
Rainer Glaser, Christopher Hadad, Kenneth B. Wiberg, and Andrew Streitwieser
J. Org. Chem. 1991, 56, 6625-6637.

16.
"Origin and Consequences of the Nonnuclear Attractor in the Electron Density Functions of Dilithium."
Rainer Glaser, Roy F. Waldron, and Kenneth B. Wiberg
J. Phys. Chem. 1990, 94, 7357-7362.


D. Doctoral Research

26.
"Ab Initio Calculations on Phosphorus Compounds. II. The Effects of Disubstitution on Ligand Apicophilicity in Phosphoranes."
Peng Wang, Zhang Yala, Rainer Glaser, Andrew Streitwieser, and Paul von Rague Schleyer
J. Comp. Chem. 1993, 14, 522-529.

21.
"Stereochemistry of Metalated Aldimines. 1. An ab Initio Study of the Potential Energy Surfaces of Isolated Acetaldimine Anions, Their Monomeric Lithium and Sodium Ions Pairs, and Mechanistic Consequences."
Rainer Glaser and Andrew Streitwieser, Jr.
J. Org. Chem. 1991, 56, 6612-24.

17.
"The Effects of the First and Second Row Substituents on the Structures and Energies of PH4X Phosphoranes. An ab Initio Study."
Peng Wang, Yale Zhang, Rainer Glaser, Alan Reed, Paul von R. Schleyer, and Andrew Streitwieser, Jr.
J. Am. Chem. Soc. 1991, 113, 55-64.

14.
"h5-P- or h4-P-Coordination in Apically Oxygenated Phosphoaranes? An ab Initio Study of PH4O-, PH4O- E (E = Li+, NH4+, and HF) and Related Fluorinated Oxyphosphoranes."
Rainer Glaser and Andrew Streitwieser, Jr.
J. Comput. Chem. 1990, 11, 249-264.

12.
"An ab Initio Study of the Regiochemistry of Dimetalated Oximes. The Importance of Ion Triplets in Isomeric Lithium and Sodium Ion Pairs of Acetaldoxime Dianion."
Rainer Glaser and Andrew Streitwieser, Jr.
J. Org. Chem. 1989, 54, 5491-5502.

11.
"Dynamic Aspects of the Stereochemistry of Metalated Oxime Ethers. An ab Initio Study of the Pathways to Coordination-Isomerization, for Syn/Anti-Isomerization, and for Racemization of the Lithium Ion Pair of Acetaldoxime."
Rainer Glaser and Andrew Streitwieser, Jr.
J. Am. Chem. Soc. 1989, 111, 8799-8809.

10.
"Conformational and Configurational Preferences in Oximes and Oxime Carbanions. An ab Initio Study of the Syn-Effect in Reactions of Oxyimine Enolate Equivalents."
Rainer Glaser and Andrew Streitwieser, Jr.
J. Am. Chem. Soc. 1989, 111, 7340-7348.

9.
"Charge Transfers and Polarizations in Bonds to Silicon. Organosilanes and the SN2(Si) Reactions of SiH4 + F-. An ab Initio Study."
Scott Gronert, Rainer Glaser, and Andrew Streitwieser
J. Am. Chem. Soc. 1989, 111, 3111-3117.

7.
"A Theoretical Study of the Structures and Reactions of Metalated Oximes and Oxime Ethers."
Rainer Glaser and Andrew Streitwieser
Pure & Appl. Chem. 1988, 60, 195-204.

6.
"An MNDO Study of Solvent-Free and Solvated Dimeric Lithium Ion Pairs of Acetaldoxime. Models for Dimeric Aggregates of Lithiated Oxime Ethers."
Rainer Glaser and Andrew Streitwieser
J. Mol. Struct. (THEOCHEM) 1988, 163, 19-50.

4.
"A Study of Basis Set Effects on Structures and Electronic Structures of Phosphine Oxide and Fluorophosphine Oxide."
Andrew Streitwieser, Robert S. McDowell, and Rainer Glaser
J. Comput. Chem. 1987, 10, 788-793.

3.
"Semi-polar P-O and P-C Bonds. A Theoretical Study of Hypophosphite and Related Metylenephosphoranes."
Andrew Streitwieser, Andrzej Rajca, Robert S. McDowell, and Rainer Glaser
J. Am. Chem. Soc. 1987, 109, 4184-4188.

1.
"Theoretical Study of Structures and Relative Energies of Isomeric Metalated Acetaldoximes. Models for Metalated Oxime Ethers."
Rainer Glaser and Andrew Streitwieser
J. Am. Chem. Soc. 1987, 109, 1258-1260.