ISBN: 9783527318438 - Computational Modeling for Homogeneous and Enzymatic Catalysis

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Computational Modeling for Homogeneous and Enzymatic Catalysis

A Knowledge Base for Designing Efficient Catalysts

Morokuma, Keiji.
Keiji Morokuma, Djamaladdin G. Musaev

ISBN: 9783527318438
Format: Hardback
Publisher: John Wiley and Sons Ltd

Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope - nitrogen fixation, polymerization, C-H bond activation, oxidations, biocatalysis and much more - this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

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"...this book represents a substantial contribution and will be an important source of information for all researchers with an interest in catalysis." (Journal of the American Chemical Association, August 6, 2008)

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Here, the world's most active and productive computational scientists from academia and industry present established, effective and powerful tools for understanding catalysts. With its broad scope nitrogen fixation, polymerization, C H bond activation, oxidations, biocatalysis and much more, this book represents an extensive knowledge base for designing efficient catalysts, allowing readers to improve the performance of their own catalysts.

1	Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx) by Rajeev Prabhakar and Keiji Morokuma and Djamaladdin G. Musaev	1
2	A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial ligands by Kasper P. Jensen and Patrik Rydberg and Jimmy Heimdal and Ulf Ryde	27
3	Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave by Per E. M. Siegbahn and Margareta R. A. Blomberg	57
4	Principles of Dinitrogen Hydrogenation: Computational Insights by Djamaladdin G. Musaev and Petia Bobadova-Pasvanova and Keiji Morokuma	83
5	Mechanism of Palladium-catalyzed Cross-coupling Reactions by Ataualpa A. C. Braga and Gregori Ujaque and Feliu Maseras	109
6	Transition Metal Catalyzed Carbon-Carbon Bond Formation: The Key of Homogeneous Catalysis by Valentine P. Ananikov and Djamaladdin G. Musaev and Keiji Morokuma	131
7	Olefin Polymerization Using Homogeneous Group IV Metallocenes by Robert D. J. Froese	149
8	Group Transfer Polymerization of Acrylates with Mono Nuclear Early d- and f-block Metallocenes. A DFT Study by Simone Tomasi and Tom Ziegler	181
9	Insights into the Mechanism of H[subscript 2]0[subscript 2]-based Olefin Epoxidation Catalyzed by the Lacunary [y-(SiO[subscript 4]] W[subscript 10]O[subscript 32]H[subscript 4]][superscript 4-] and di-V-substltuted-y-Keggin [y-1,2-H[subscript 2]SiV[subscript 2]W[subscript 10]O[subscript 40]][superscript 4-] Polyoxometalates. A Computational Study by Rajeev Prabhakar and Keiji Morokuma and Yurii V. Geletii and Craig L. Hill and Djamaladdin G. Musaev	215
10	C-H Bond Activation by Transition Metal Oxides by Joachim Sauer	231
11	Mechanism of Ru- and Mo-catalyzed Olefin Metathesis by Andrea Correa and Chiara Costabile and Simona Giudice and Luigi Cavallo	245
12	Heterolytic [sigma]-Bond Activation by Transition Metal Complexes by Shigeyoshi Sakaki and Noriaki Ochi and Yu-ya Ohnishi	265
13	Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanisms by Yun-Dong Wu and Lung Wa Chung and Xin-Hao Zhang	285
14	Methane Hydroxylation by First Row Transition Metal Oxides by Kazunari Yoshizawa	317
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