Molecular Modeling of Inorganic Compounds (PDF)

PART I: Theory INTRODUCTION Molecular Modeling Historical Background MOLECULAR MOEDLING METHODS IN BRIEF Molecular Mechanics Quantum Mechanics Other Methods PARAMETERIZATION, APPROXIMATIONS AND LIMITATIONS OF MOLECULAR MECHANICS Concepts Potential Energy Functions Force-Field Parameters Spectroscopic Force Fields Model and Reality Electronic Effects The Environment Entropy Effects Summary COMPUTATION Input and Output Energy Minimization Constraints and Restraints THE MULTIPLE MINIMA PROBLEM Deterministic Methods Stochastic Methods Molecular Dynamics Practical Considerations Making Use of Experimental Data CONCLUSIONS PART II: Applications STRUCTURAL ASPECTS Accuracy of Structure Prediction Molecular Visualization Isomer Analysis Analysis of Structural Trends Prediction of Complex Polymerization Unraveling Crystallographic Disorder Enhanced Structure Determination Comparison with Solution Properties STEREOSELECTIVITIES Conformational Analysis Enantioselectivities Structure Evaluation Mechanistic Information METAL ION SELECTIVITY Chelate Ring Size Macrocycle Hole Size Preorganization Quantitative Correlations Between Strain and Stability Differences Conclusions SPECTROSCOPY Vibrational Spectroscopy Electronic Spectroscopy EPR Spectroscopy NMR Spectroscopy QM-Based Methods ELECTRON TRANSFER Redox Potentials Electron-Transfer Rates ELECTRONIC EFFECTS d-Orbital Directionality The trans Influence Jahn-Teller Distortions BIOINORGANIC CHEMISTRY Complexes of Amino Acids and Peptides Metalloproteins Metalloporphyrins Metal-Nucleotide and Metal-DNA Interactions Other Systems Conclusions ORGANOMETALLICS Metallocenes Transition Metal-Allyl Systems Transition Metal-Phosphine Compounds Metal-Metal Bonding Carbonyl Cluster Compounds COMPOUNDS WITH S-, P-, AND F-BLOCK ELEMENTS Alkali and Alkaline Earth Metals Main Group Elements Lanthanoids and Actinoids Conclusions PART III: Practice of Molecular Mechanics THE MODEL, THE RULES, AND THE PITFALLS Introduction The Starting Model The

Peter Comba is Professor of Inorganic Chemistry at the University of Heidelberg, Germany. He obtained his Ph.D. in 1981 from the University of Neuchâtel, Switzerland. After postdoctoral positions at the Australian National University and the University of Lausanne and the habilitation at the University of Basel, he moved in 1992 to Heidelberg. He received the Humboldt South Africa Research Award in 2000 and had visiting professorships at the Universities of Leiden, ANU, Pretoria, Brisbane and Osaka. His research includes theory and experiments in transition metal coordination and bioinorganic chemistry - molecular modeling, spectroscopy, magnetochemistry, thermodynamics, kinetics and mechanisms, synthesis and catalysis.

Trevor Hambley is Full Professor at The University of Sydney, Australia. He received his Ph.D. in 1982 from the University of Adelaide, followed by a postdoctoral stay the Australian National University. He received the Edgeworth David Medal in 1989 and awards for Research Supervision and Teaching in 1997, 1998, and 2008. His research interests are focused on hypoxia and tumour selective agents, Pt anti-cancer drugs, matrix metalloproteinase targeting agents, and drug design and development.

Bodo Martin is a computational chemist with Peter Comba at the University of Heidelberg. He obtained his Ph.D. in organic chemistry in 2004 from the University of Erlangen, Germany in the group of Tim Clark. His research includes the application of quantum chemical methods, semi-empirical method development (polarizabilities, dispersion), molecular mechanics development and computer science.

Dieses eBook können Sie uneingeschränkt auf allen Geräten der tolino Familie lesen. Zum Lesen auf sonstigen eReadern und am PC benötigen Sie eine Adobe ID.