© 1999 Rainer Glaser. All rights reserved.
The University of Missouri at Columbia
Chemistry 412 - Computational Organic Chemistry - Fall Semester
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
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
(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
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
(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
(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:
"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
POTW-Club of Monday, September 20:
N-to-Carbocation Dative Bonding in
Am. Chem. Soc. 1999, 121, 5170-5175.
"Direct observation of d-orbital holes and Cu-Cu bonding in
POTW-Club of Monday, September 27:
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.
"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,
... in October ...
POTW-Club of Monday, October 4:
"Competition between Wolff Rearrangement and 1,2-Hydrogen
Shift in b-Oxy-a-ketocarbenes: Electrostatic and Specific Solvent
POTW-Club of Monday, October 11:
Calvo-Losada et al.
Article in J. Chem. Phys. B 1999, 103,
"Isolation and Structure of the OCNCO+ Ion"
POTW-Club of Monday, October 18: Out Of Session.
Bernhardi, I.; Drews, T.; Seppelt, K.
Article in Angew. Chem. Int. Ed.
1999, 38, 2232-2233.
POTW-Club of Monday, October 25:
34th ACS Regional Meeting in Quincy!
... in November ...
POTW-Club of Monday, November 22:
... in December ...
POTW-Club of Monday, December 13: