دانلود کتاب مدل سازی مولکولی ترکیبات معدنی ویرایش 3 سوم Peter Comba

کتاب مدل سازی مولکولی ترکیبات معدنی ویرایش 3 سوم Molecular Modeling of Inorganic Compounds, 3rd Edition از کتاب های مرجع و تخصصی شیمی معدنی تالیف و نوشته Peter Comba, Trevor W. Hambley, Bodo Martin که به جنبه های تئوری تابع چگالی در محاسبات مکانیک مولکولی و DFT ارائه می دهد. علاوه بر این، آموزش با تمرینات تعاملی آن همراه است و محاسبات نیروی پیوند و DFT به طور کامل مورد بحث و بررسی قرار گرفته است.

این کتاب یکی از کتاب های ارزشمند و مفید در زمینه شیمی معدنی محاسباتی برای دانشجویان و اساتید شیمی محسوب می گردد.

 

مشخصات کتاب:

Molecular Modeling of Inorganic Compounds, 3rd Edition

• عنوان فارسی : مدل سازی مولکولی ترکیبات معدنی ویرایش 3
• نویسنده(ها):  Peter Comba, Trevor W. Hambley, Bodo Martin
• ویرایش: 3
• سال انتشار:  2009
• زبان نوشتاری: انگلیسی
• تعداد صفحات: 346 صفحه
• تعداد فصل ها: 17 فصل
• فرمت فایل: PDF
• حجم فایل فشرده: 3.13 مگابایت
• نحوه دریافت: دریافت فوری و آنی لینک دانلود فایل بعد از پرداخت آنلاین

 

فهرست مطالب و عناوین فصل های کتاب

 

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 Force Field

The Energy Minimization Procedure

Local and Global Energy Minima

Pitfalls, Interpretation, and Communication

TUTORIAL

Introduction to the Momec3 Program

Building a Simple Metal Complex

Optimizing the Structure

Building a Set of Conformers

Calculating the Strain Energies and Isomer Distribution of a Set of Conformers

Constructing and Optimizing a Set of Isomers Automatically

Building More Difficult Metal Complexes

Analyzing Structures

Potential Energy Functions I: Bond Length, Valence Angle, Torsion Angle, Twist Angle, and Out-of-Plane Deformation Functions

Potential Energy Functions II: Non-Bonded Interactions

Force-Field Parameters I: Developing a Force Field for Cobalt(III) Hexaamines –

Normal Bond Distances

Force-Field Parameters II: Refining the New Force Field –

Very Short Bond Distances

Force-Field Parameters III: Refining the New Force Field –

Very Long Bond Distances

Force-Field Parameters IV: Comparison of Isomer Distributions Using Various Cobalt(III) Amine Force Fields

Force-Field Parameters V: Parameterizing a New Potential –

The Tetrahedral Twist of Four-Coordinate Compounds

Using Constraints to Compute Energy Barriers

Using Constraints to Compute Macrocyclic Ligand Hole Sizes

Cavity Sizes of Unsymmetrical Ligands

Using Strain Energies to Compute Reduction Potentials of Coordination Compounds

Using Force-Field Calculations with NMR Data

Optimizing Structures with Rigid Groups

APPENDIX 1: Glossary

APPENDIX 2: Fundamental Constants, Units, and Conversion Factors

Constants

Basic SI Units

Derived Units and Conversion Factors

Energy Units in Molecular Mechanics Calculations

APPENDIX 3: Software and Force Fields

APPENDIX 4: Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling

List of Books on Molecular Modeling

List of Reviews in the Field of Inorganic Molecular Modeling

List of Publications on the Momec Force Field