Syllabus

Chemistry 641

STRUCTURAL INORGANIC CHEMISTRY

Instructor: Dr. Michael B. Hall

Office: Chem, 2109

Hall@mail.chem.tamu.edu

Texts: “Essentials of Computational Chemistry”

Christopher J. Cramer (Wiley, 2002) (CC)

“Ligand Field Theory and Its Applications”

Brian N. Figgis and Michael A. Hitchman (Wiley-VCH, 2000) (FH)

An introduction to electronic and molecular structure as applied to inorganic chemistry. Emphasis will be placed on the practical aspects with numerous chemical examples and computer applications. Topics will include: atomic structure, molecular orbital theory, ligand field theory, electronic spectra, photoelectron spectra, electron deficient molecules, structure of metal clusters, hypervalent molecules, structure of organometallics, metal-metal bonds, and applications of symmetry to chemical reactions.

Prerequisites: Chem 633, 673

Grading: Two examinations (mid-term and final) (1/3 and 1/3)

Six or seven (6-7) problem sets (1/3)

CHEMISTRY 641 Reserve List

I. Inorganic Chemistry

1. F. A. Cotton and G. Wilkinson - Adv. Inorganic Chemistry (5th. ed.)

(QD151.2/.C68/1999)

2. A. F. Wells - Structural Inorganic Chemistry (5th ed) (QD481/.W44)/1984)

II. Chemical Bonding

1. A. F. Williams - A Theoretical Approach to Inorganic Chemistry

(QD153/.W54)

2. J. N. Murrell, S. F. A. Kettle and J. M. Tedder - The Chemical Bond (2nd. ed.)

(QD461/.M84/1985)

3. R. L. DeKock and H. B. Gray - Chemical Structure and Bonding (QD471/.D43)

4. J. K. Burdett - Molecular Shapes: Theoretical Models ... (QD461/.B97)

5. T. A. Albright, J. K. Burdett, and M. H. Whangbo - Orbital Interaction in Chemistry

(QD461/.A384/1985)

6. M. Gerloch and E. C. Constable - Transition Metal Chemistry (QD172/.T6/G47/1994).

7. B. Bersuker - Electronic Structure and Properties of Transition Metal Compounds,

(Wiley, 1996)

III. Quantum Theory

1. I. N. Levine - Quantum Chemistry (4th ed.) (QD462/.L48/1991)

2. A. Szabo and N. S. Ostlund - Modern Quantum Chemistry (QD462/.S95/1982)

3. A. G. Turner - Methods in Molecular Orbital Theory (QD461/.T85)

4. T. Veszpremi and M. Feher - Quantum Chemistry: Fundamentals to Applications,

(Kluwer/Plenum, 1999) (?????? Call #)

IV. Atomic Theory

1. M. Gerloch - Orbitals, Terms and States (QD461/.G37/1986)

2. E. U. Condon and G. Shortley - The Theory of Atomic Spectra (QC454/.C64/1951)

V. Group Theory

1. F. A. Cotton - Chemical Applications of Group Theory (3rd.ed.) (QD461/.C65/1990)

2. R. G. Pearson - Symmetry Rules for Chemical Reactions: Orbital ... (QD501/.P337)

VI. Ligand Field Theory

1. B. N. Figgis - Introduction to Ligand Fields (QD471/.F57)

2. C. J. Ballhausen - Introduction to Ligand Field Theory (QD475/.B3)

3. A. B. P. Lever - Inorganic Electronic Spectroscopy (2nd.ed.) (QD96/.E44/L49/1984)

4. C. J. Ballhausen - Molecular Electronic Structure of Transition Metal Complexes

(QD174/T6/.B34)

VII. Photoelectron Spectroscopy

1. R. E. Ballard - Photoelectron Spectroscopy and Molecular Orbital Theory

(QC454/.P48/B34)

2. J. W. Rabalais - Principles of Ultraviolet Photoelectron Spectroscopy (QC454/.P48/R3)

VIII. Computational Chemistry

1. T. Clark - A Handbook of Computational Chemistry (QD461/.C52/1985)

2. W. J. Hehre, L. Radom. P. R. Schleyer and J. A. Pople - Ab Initio Molecular Orbital Theory (QD461/.A185/1986)

3. W. G. Richards and D. L. Cooper - Ab Initio Molecular Orbital Calculations for Chemists

(2nd. ed.) (QD462/.R37/1983)

4. F. Jensen – Introduction to Computational Chemistry (Wiley, 1999)

5. A.. Hinchliffe - Modelling Molecular Structures (Wiley, 2001)

IX. Solid State

1. R. Hoffmann - Solids and Surfaces: A Chemist's View ... (QD471/.H83/1988)

CHEMISTRY 641 Course Outline

I. Atomic Structure and Simple Bonding Concepts

a. Molecular Mechanics

b. Hydrogen Atom

1. quantum mechanics

2. angular momentum spin

c. Many - Electron Atoms

1. approximate methods

2. configurations and states

3. wavefunctions and energies

4. spin-orbit coupling and magnetic fields

CC: 1-8, 14; FH: 1, 7; Murrell, Gerloch(2), Levine, Condon

II. Symmetry and Group Theory (covered in 673, review: FH: 1; Cotton)

III. Electronic Structure - Non-transition Elements

a. Small Molecules

1. molecular orbital vs. valence bond theory

2. electronic structure and photoelectron spectra

b. Electron-deficient bonding

1. three-center, two-electron bond

2. boranes and carboranes

c. Hypervalent bonding

1. molecular structure

2. three-center, four-electron bond

3. covalent fluorides

CC: 4-15; Albright, DeKock, Burdett

IV. Electronic Structure - Transition Elements

a. Molecular orbital theory

1. π donor vs. π acceptors

2. organometallic bonding

3. metal-metal bonds

4. metal clusters

b. Ligand field theory

1. spectra

2. weak vs. strong fields

3. Tanabe-Sugano diagram

4. magnetic measurements

FH:2-9; Gerloch(2); Albright, DeKock, Burdett, Figgis, Ballhausen(2)

V. Other Topics

a. Modern Calculations – CC; Clark; Richards, Hehre, Szabo, Turner

b. Symmetry and chemical reactions - Pearson

c. Ionic bonding and solid state – Albright; Hoffmann

d. Hydrogen bonding and liquid state