Computational Organometallic Chemistry 1st Edition by Thomas Cundari ISBN 1040217796 9781040217795
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ISBN 10: 1040217796
ISBN 13: 9781040217795
Author: Thomas R. Cundari
Computational Organometallic Chemistry 1st Edition: This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Computational Organometallic Chemistry 1st Edition Table of contents:
1 Introduction
2 Recipe for an Organometallic Force Field
3 Computational Approaches to the Quantification of Steric Effects
4 The Accuracy of Quantum Chemical Methods for the Calculation of Transition Metal Compounds
5 Nondynamic Correlation Effects in Transition Metal Coordination Compounds
6 Quantitative Consideration of Steric Effects Through Hybrid Quantum Mechanics/ Molecular Mechanics Methods
7 HIV Integrase Inhibitor Interactions with Active-Site Metal Ions: Fact or Fiction?
8 Cyclometallation of a Computationally Designed Diene: Synthesis of (-)-Androst-4-ene-3,16-dione
9 Rhodium-Mediated Intramolecular C-H Insertion: Probing the Geometry of the Transition State
10 Molecular Mechanics Modeling of Organometallic Catalysts
11 Titanium Chemistry
12 Spin-Forbidden Reactions in Transition Metal Chemistry
13 Oxidative Addition of Dihydrogen to MPH32Cl,M=Rh and Ir: A Computational Study Using DFT and MO Methods
14 The Electronic Structure of Organoactinide Complexes via Relativistic Density Functional Theory: Applications to the Actinocene Complexes Anη8-C8H82
15 Pi Bonding in Group 13-Group 15 Analogs of Ethene
16 Main Group Half-Sandwich and Full-Sandwich Metallocenes
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