Computational Organometallic Chemistry

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ISBN: 9780824704780 | 0824704789
Cover: Hardcover
Copyright: 3/16/2001

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Reference and textbook providing a 'how-to' guide for the fundamentals, methodologies, and dynamics of computational organometallic chemistry, classical and molecular mechanics, quantum mechanics, and hybrid techniques.

Preface

iii

Contributors

Introduction

(6)

Thomas R. Cundari

Recipe for an Organometallic Force Field

(32)

Per-Ola Norrby

Computational Approaches to the Quantification of Steric Effects

(30)

David P. White

The Accuracy of Quantum Chemical Methods for the Calculation of Transition Metal Compounds

(54)

Michael Diedenhofen

Thomas Wagener

Gernot Frenking

Nondynamic Correlation Effects in Transition Metal Coordination Compounds

123

(36)

Kristine Pierloot

Quantitative Consideration of Steric Effects Through Hybrid Quantum Mechanics/Molecular Mechanics Methods

159

(26)

Feliu Maseras

HIV Integrase Inhibitor Interactions with Active-Site MetalIons: Fact or Fiction?

185

(20)

Abby L. Parrill

Gigi B. Ray

Mohsen Abu-Khudeir

Amy Hirsh

Angela Jolly

Cyclometallation of a Computationally Designed Diene: Synthesis of (-)-Androst-4-ene-3, 16-dione

205

(12)

Douglass F. Taber

James P. Louey

Yanong Wang

Wei Zhang

Rhodium-Mediated Intramolecular C-H Insertion: Probing the Geometry of the Transition State

217

(20)

Douglass F. Taber

Pascual Lahuerta

James P. Louey

Scott C. Malcolm

Robert P. Meagley

Salah-eddine Stiriba

Kimberly K. You

Molecular Mechanics Modeling of Organometallic Catalysts

237

(38)

David P. White

Warthen Douglass

Titanium Chemistry

275

(16)

Mark S. Gordon

Simon P. Webb

Takako Kudo

Brett M. Bode

Jerzy Moc

Dmitri G. Fedorov

Gyusung Chung

Spin-Forbidden Reactions in Transition Metal Chemistry

291

(32)

Jeremy Noel Harvey

Oxidative Addition of Dihydrogen to M(PH3)2Cl, M = Rh and Ir: A Computational Study Using DFT and MO Methods

323

(22)

Margaret Czerw

Takeyce K. Whittingham

Karsten Krogh-Jespersen

The Electronic Structure of Organoactinide Complexes via Relativistc Density Funtional Theory: Application to the Actinocene Complexes An(n8-C8H8)2 (An = Th--Am)

345

(36)

Jun Li

Bruce E. Bursten

Pi Bonding in Group 13--Group 15 Analogs of Ethene

381

(16)

Ashalla McGee

Freida S. Dale

Soon S. Yoon

Tracy P. Hamilton

Main Group Half-Sandwich and Full-Sandwich Metallocenes

397

(28)

Ohyun Kwon

Michael L. McKee

Index

425

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Computational Organometallic Chemistry

Summary

Table of Contents

Supplemental Materials

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Computational Organometallic Chemistry

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