Gundari Thomas R. (ed.). Computational Organometallic Chemistry

Marcel Dekker, Inc., 2001. - 428 p.
This book is intended to fill a gap in the literature by covering a broad range of topics in computational organometallic chemistry. Two objectives were foremost in putting together this volume. First, pedagogical aspects are emphasized throughout. The particular challenges inherent in reliable modeling (quantum or classical) in organometallic chemistry are discussed, and strategies for addressing these challenges are offered. Second, ‘‘how-to’’ aspects are complemented with applications-oriented material covering a wide spectrum of research areas, including catalysis, medicine, organic synthesis, actinide chemistry, and so forth. The first goal will assist those who may have limited experience in computational
organometallic chemistry research upon entering this exciting and dynamic field. The second objective will provide motivation for undertaking such an intellectual journey.Thomas R. CundariRecipe for an Organometallic Force Field
Per-Ola NorrbyComputational Approaches to the Quantification of Steric Effects
David P. WhiteThe Accuracy of Quantum Chemical Methods for the Calculation of Transition Metal Compounds
Michael Diedenhofen, Thomas Wagener, and Gernot FrenkingNondynamic Correlation Effects in Transition Metal Coordination Compounds
Kristine PierlootQuantitative Consideration of Steric Effects Through Hybrid Quantum Mechanics/Molecular Mechanics Methods
Feliu MaserasHIV Integrase Inhibitor Interactions with Active-Site Metal Ions: Fact or Fiction?
Abby L. Parrill, Gigi B. Ray, Mohsen Abu-Khudeir, Amy Hirsh and Angela JollyCyclometallation of a Computationally Designed Diene: Synthesis of (–)-Androst-4-ene-3,16-dione
Douglass F. Taber, James P. Louey, Yanong Wang, and Wei ZhangRhodium-Mediated Intramolecular C–H Insertion: Probing the Geometry of the Transition State
Douglass F. Taber, Pascual Lahuerta, James P. Louey, Scott C. Malcolm, Robert P. Meagley, Salaheddine Stiriba, and Kimberly K. YouMolecular Mechanics Modeling of Organometallic Catalysts
David P. White and Warthen DouglassTitanium Chemistry
Mark S. Gordon, Simon P. Webb, Takako Kudo, Brett M. Bode, Jerzy Moc, Dmitri G. Fedorov, and Gyusung ChungSpin-Forbidden Reactions in Transition Metal Chemistry
Jeremy Noel HarveyOxidative Addition of Dihydrogen to M(PH₃)₂Cl, M = Rh and Ir: A Computational Study Using DFT and MO Methods
Margaret Czerw, Takeyce K. Whittingham, and Karsten Krogh-JespersenThe Electronic Structure of Organoactinide Complexes via Relativistic Density Functional Theory: Applications to the Actinocene Complexes An(η⁸-C₈H₈)₂ (An = Th–Am)
Jun Li and Bruce E. BurstenPi Bonding in Group 13–Group 15 Analogs of Ethene
Ashalla McGee, Freida S. Dale, Soon S. Yoon, and Tracy P. HamiltonMain Group Half-Sandwich and Full-Sandwich Metallocenes
Ohyun Kwon and Michael L. McKee

Index