Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts

• Year: 2008
• Tongue: English
• Leaves: 398
• Category: Library

✦ Synopsis

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.Content:
Chapter 1 Computational Insights into the Structural Properties and Catalytic Functions of Selenoprotein Glutathione Peroxidase (GPx) (pages 1–25): Rajeev Prabhakar, Prof. Dr. Keiji Morokuma and Dr. Djamaladdin G. Musaev
Chapter 2 A Comparison of Tetrapyrrole Cofactors in Nature and their Tuning by Axial Ligands (pages 27–56): Kasper P. Jensen, Patrik Rydberg, Jimmy Heimdal and Ulf Ryde
Chapter 3 Modeling of Mechanisms for Metalloenzymes where Protons and Electrons Enter or Leave (pages 57–81): Per E. M. Siegbahn and Margareta R. A. Blomberg
Chapter 4 Principles of Dinitrogen Hydrogenation: Computational Insights (pages 83–108): Dr. Djamaladdin G. Musaev, Petia Bobadova?Parvanova and Prof. Dr. Keiji Morokuma
Chapter 5 Mechanism of Palladium?Catalyzed Cross?Coupling Reactions (pages 109–130): Ataualpa A. C. Braga, Gregori Ujaque and Feliu Maseras
Chapter 6 Transition Metal Catalyzed Carbon?Carbon Bond Formation: The Key of Homogeneous Catalysis (pages 131–148): Valentine P. Ananikov, Dr. Djamaladdin G. Musaev and Keiji Morokuma
Chapter 7 Olefin Polymerization Using Homogeneous Group IV Metallocenes (pages 149–179): Robert D. J. Froese
Chapter 8 Group Transfer Polymerization of Acrylates with Mono Nuclear Early d? and f?block Metallocenes. A DFT Study (pages 181–213): Simone Tomasi and Tom Ziegler
Chapter 9 Insights into the Mechanism of H2O2?based Olefin Epoxidation Catalyzed by the Lacunary [??(SiO4) W10O32H4]4?and di?V?substituted???Keggin [??1,2?H2SiV2W10O40]4? Polyoxometalates. A Computational Study (pages 215–230): Rajeev Prabhakar, Prof. Dr. Keiji Morokuma, Yurii V. Geletii, Craig L. Hill and Dr. Djamaladdin G. Musaev
Chapter 10 C?H Bond Activation by Transition Metal Oxides (pages 231–244): Joachim Sauer
Chapter 11 Mechanism of Ru? and Mo?Catalyzed Olefin Metathesis (pages 245–263): Andrea Correa, Chiara Costabile, Simona Giudice and Luigi Cavallo
Chapter 12 Heterolytic ??Bond Activation by Transition Metal Complexes (pages 265–283): Shigeyoshi Sakaki, Noriaki Ochi and Yu?ya Ohnishi
Chapter 13 Hydrosilylation Reactions Discovered in the Last Decade: Combined Experimental and Computational Studies on the New Mechanisms (pages 285–316): Yun?Dong Wu, Lung Wa Chung and Xin?Hao Zhang
Chapter 14 Methane Hydroxylation by First Row Transition Metal Oxides (pages 317–335): Kazunari Yoshizawa
Chapter 15 Two State Reactivity Paradigm in Catalysis. The Example of X?H (X = O, N, C) and C?C Bonds Activation Mediated by Transition Metal Compounds (pages 337–366): Maria del Carmen Michelini, Ivan Rivalta, Nina Russo and Emilia Sicilia