© 1999 Rainer Glaser. All rights reserved.
The University of Missouri at Columbia
Chemistry 412 - Computational Organic Chemistry - Fall Semester 1999

Instructions Organizing
Computer Mediated Communication About and Discussion Of
General Reading Assignments


The Paper of the Week Club


We will make use of the CH412F99-L discussion list to discuss current literature on computational chemistry. The starting date will be announced in class and assignments of students to certain weeks will be posted at the end of this file. Students may freely chose their preferred weeks. Weeks will be assigned on a "first come, first serve" basis. Try to make sure that the early slots are taken soon!

The student responsible for a given week will be the discussion leader for that week. The duties of the discussion leader involve:
(1) Identify a paper employing computational chemistry in the current literature. Important topic. Important method. "Well established corresponding author" papers preferred. No side shows! Top-notch not-for-profit journals only.

(2) Mail the title, authors, and journal reference to the Chemistry 412 discussion list. If you want to be really kind, you may distribute copies of the article to the students in the class. Send your contribution to the discussion list no later than noon of the Monday of the week in which discussion will take place. Do not send the message earlier than the preceeding Friday! Send the message even if you distribute hardcopies in lecture that morning! Note that the discussion leader of week X must complete his/her paper selection prior to week X!!

(3) Write a synopsis of the paper and add personal comments, questions, and assessments. Start by giving the title, the authors, and the reference. Describe goals and objectives of the paper. Describe the methods employed. Discuss the data and how conclusions have been reached. Then write a statement as to why you selected this particular paper, what you liked best and what you liked the least about this paper. If there are things you did not understand, then say so and ask for clarifying comments. Mail your contribution to the Chemistry 412 discussion list between 5 pm and midnight of the Wednesday of your week. Be brief! No more than the equivalent of 1 typed page. Everybody will read the paper and there is no need to be epic. Refer to the tables and figures just be their numbers without any more qualification. Abstraction is called for and discussion is wanted.

(4) The synopsis of your chosen paper will lead to comments, answers, responses, and criticisms from the students. Lead the ensueing discussion. Try to answer any questions that might come up. The discussion should be completed no later than 6 pm of the Sunday of your week.

Please stick to the following rules and regulations to assure the desired learning experience and to facilitate the organization of the events associated with the "Paper of the Week Club."
(1) The Subject line for any email message having to do with a paper of the month issue should start with "POTW-Club" for "Paper of the Week Club" and be followed by the name of the discussion leader of that paper of the week. If I were to contribute a synopsis on gradient vector fields, my subject line could read "POTW-Club Glaser - Gradient Vector Fields". If Sundeep Rayat were to respond with a comments, her subject line should be "POTW-Club Glaser - Comments on computation of GVFs".

(2) I want you to think about the papers you read. Do not consume the article. Take the article apart! Question everything! I want you to be bold and provokative when you write the synopsis and I want you equally bold, challenging, and provokative when you comment! Nothing of what you say will leave "the classroom," that is, the discussion list is private!

(3) It is absolutely essential for the success of these exercises, that everybody reads the papers and does participate in the discussion. While it is not essential that everybody contributes to the discussion of every paper, I think it might be good to comment on some aspect on every second paper.

(4) These efforts associated with the POTW-Club will not be graded directly. You should participate because you are responsible for your own education. I also think that the participation will improve your performance on the projects which are graded. To provide a further incentive to actively participate in the POTW-Club activities, the materials discussed in this context will be included in the tests.

(5) The instructor will monitor these discussions but will largely refrain from interfering with the process. The monitoring of the discussion will allow the instructor to gauge the level of know-how of the class providing required feedback to his teaching and mentoring activities. Should there be blatant errors in some contributions which are left uncorrected for two days or so, then the instructor might step in and point out such possible errors.


Discussion Leaders for "Paper of the Week Club"

... in September...
POTW-Club of Monday, September 13: Sundeep Rayat.
"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) SYNOPSIS

POTW-Club of Monday, September 20: Nancy Vosnidou.
"Direct observation of d-orbital holes and Cu-Cu bonding in Cu2O."
J. M. Zuo, M. Kim, M. O. Keeffe,and J. C. H. Spence
Article in Nature 1999, 401, 49-52.
Also see "Electrons seen in orbit." by Colin J. Humphreys in "News and Views" of that same issue, p. 21. SYNOPSIS

POTW-Club of Monday, September 27: Susan Lopez.
"How Unstable are Thiosulfoxides? An ab Initio MO Study of Various Disulfanes RSSR (R=H, Me, Pr, All), Their Branched Isomers R2SS and the related Transition States"
R. Steudel, Y. Drozdova, K. Miaskiewicz, R. H. Hertwig, W. Koch
Article in J. Am. Chem. Soc. 1997, 119, 1990-1996. SYNOPSIS

... in October ...
POTW-Club of Monday, October 4: Martin Wu.
"Competition between Wolff Rearrangement and 1,2-Hydrogen Shift in b-Oxy-a-ketocarbenes: Electrostatic and Specific Solvent Effects"
Calvo-Losada et al.
Article in J. Chem. Phys. B 1999, 103, 7145-7150. SYNOPSIS

POTW-Club of Monday, October 11: Iris Khan.
"Isolation and Structure of the OCNCO+ Ion"
Bernhardi, I.; Drews, T.; Seppelt, K.
Article in Angew. Chem. Int. Ed. 1999, 38, 2232-2233. SYNOPSIS

POTW-Club of Monday, October 18: Out Of Session.
POTW-Club of Monday, October 25: 34th ACS Regional Meeting in Quincy!

... in November ...
POTW-Club of Monday, November 22: Thanksgiving Break!

... in December ...
POTW-Club of Monday, December 13: Finals Week