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9780824704780

Computational Organometallic Chemistry

by ;
  • ISBN13:

    9780824704780

  • ISBN10:

    0824704789

  • Edition: 1st
  • Format: Hardcover
  • Copyright: 2001-03-16
  • Publisher: CRC Press

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Summary

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.

Table of Contents

Preface iii
Contributors ix
Introduction
1(6)
Thomas R. Cundari
Recipe for an Organometallic Force Field
7(32)
Per-Ola Norrby
Computational Approaches to the Quantification of Steric Effects
39(30)
David P. White
The Accuracy of Quantum Chemical Methods for the Calculation of Transition Metal Compounds
69(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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