Chemistry 245: Computational Chemistry

Fall 2008

Tuesdays 5:30 – 8:00 PM

452 Sequoia Hall

Benjamin Gherman

Office Hours: Thursdays, 9:00 AM – 10:30 AM

(and by appointment, made 24 hrs ahead)

E-mail: ghermanb@csus.edu

Office: Sequoia Hall 416-C

Announcements

Ø 5/29/08: The course textbook is “Essentials of Computational Chemistry,” 2^nd edition, by Cramer (ISBN: 0-470-09182-7).

Ø 7/31/08: A tentative course syllabus is now available (syllabus PDF).

Course Information

Ø Syllabus (click here for PDF version)

Ø Lecture Schedule

Ø Powerpoint content from lectures, listed by day.

Ø Handouts from lectures, listed by day.

Ø Course software.

Ø SQU536 computer room policy.

In-Class Exercises

Ø In-class exercise 1 (assignment – PDF) due Tuesday, 9/9/08

(solutions – PDF, n-methyl acetamide electrostatic potential map)

Ø In-class exercise 2 (assignment – PDF) due Tuesday, 9/16/08

(solutions – PDF)

Ø In-class exercise 3 (assignment – PDF) due Tuesday, 9/23/08

(solutions – PDF, Excel spreadsheet)

Ø In-class exercise 4 (assignment – PDF) due Tuesday, 9/30/08

(solutions – PDF)

Ø In-class exercise 5

o part A – (assignment – PDF) due Tuesday, 10/7/08

o part B – (assignment – PDF) due Tuesday, 10/14/08

(solutions – PDF)

Ø In-class exercise 6 (assignment – PDF) due Tuesday, 10/21/08

(solutions – PDF)

Ø In-class exercise 7 (assignment – PDF) due Tuesday, 11/4/08

(solutions – PDF)

Ø In-class exercise 8 (assignment – PDF) due Tuesday, 12/2/08

(solutions – PDF)

Homework Assignments

Ø Homework 1 (assignment – PDF; bound cephalothin spartan input file) due Tuesday, 9/23/08

(solutions – PDF)

Ø Homework 2 (assignment – PDF) due Tuesday, 10/7/08

(solutions – PDF)

Ø Homework 3 (assignment – PDF; calicene HOMO/LUMO pictures) due Tuesday, 10/21/08

(solutions – PDF)

Ø Homework 4 (assignment – PDF; transition state guess for problem #1(b)) due Tuesday, 11/18/08

(solutions – PDF)

Ø Homework 5 (assignment – PDF) due Tuesday, 12/2/08

(solutions – PDF)

Readings (to be completed prior to the class session)

Ø Reading for quiz #1 on Tuesday, 9/16/08 - J. Phys. Chem. A, 2004, 108, 621-627

o quiz #1 PDF; quiz #1 answers PDF

Ø Reading for quiz #2 on Tuesday, 10/7/08 - J. Am. Chem. Soc., 1996, 118, 8920-8924

o quiz #2 PDF; quiz #2 answers PDF

Ø Reading for quiz #3 on Tuesday, 11/18/08 - Phys. Chem. Chem. Phys., 2005, 7, 2701-2705

o quiz #3 PDF; quiz #3 answers PDF

Ø Reading for quiz #4 on Tuesday, 11/25/08 - J. Org. Chem., 2003, 68, 6375-6386

o quiz #4 PDF; quiz #4 answers PDF

Ø Reading for quiz #5 on Tuesday, 12/9/08 - J. Phys. Chem. A, 2006, 110, 1991-2004

o quiz #5 PDF; quiz #5 answers PDF

Ø For Tuesday 11/4/08 - J. Phys. Chem. A, 2004, 108, 5479-5483

Ø For Tuesday 12/2/08 - J. Phys. Chem. A, 2006, 110, 2493-2499

Ø For Tuesday 12/9/08 - J. Am. Chem. Soc., 2004, 126, 7652-7664 and J. Am. Chem. Soc., 2005, 127, 1025-1037

Additional Interesting Reading (not required, but recommended)

Ø MMFF94 force field - J. Comp. Chem., 1996, 17, 490-519.

Ø C&E News, June 30, 2008 - “Battle of the Functionals”

Exams

Ø Mid-term Exam – (Exam, Solutions) on Tuesday, 10/28/08

o Go to links of practice exams.

Ø Final Exam - Tuesday, 12/16/08 5:15p.m.-7:15p.m.

Final Project

Ø Project Assignment – (assignment PDF)

o 1-page final project report due Tuesday, 11/4/08

o final project (poster) due by 9:00 a.m. on Friday, 12/19/08