Inorganic molecular modeling

An excellent comparison of the methods employed in conformational searching of organic molecules has been published11061. In the vast majority of published inorganic molecular modeling studies no stochastic or molecular dynamics conformational searches have been conducted. There are three reasons for this. 

Books on Molecular Modeling and Reviews on Inorganic Molecular Modeling. 301... 

List of reviews in the field of inorganic molecular modeling... 

The field of inorganic molecular modeling has developed in the past five years to an extent that it has led us to add some chapters and rewrite others. The division of the book into three parts I Theory, II Applications and III Practice that can be read and used separately is retained. Our emphasis is still on empirical force field calculations. Quantum-mechanical calculations have undergone an enormous development in recent years, and techniques such as DFT and combined quantum mechanics/molecular mechanics (QM/MM) are now routinely used by theoreticians and experimentalists to predict and interpret structures, stabilities, electronic properties and reactivities of metal-containing compounds. Where appropriate, we have included results derived from such methods in this second edition of our book, without going into detailed discussion of the theoretical background, since this is given in many recent textbooks and review articles. 

We have made only a few changes to Part I and most examples from Part II have remained unchanged, since our goal is to cover the types of application rather than to provide a comprehensive review of inorganic molecular modeling. New developments and some new examples have been added. 

A4.2 List of Reviews in the Field of Inorganic Molecular Modeling... 

The modeling of inorganic compounds in general is gaining more and more interest [25-28]. The authors of MOMEC addressed this in a monograph describing how molecular modeling techniques can be applied to metal complexes and how the results can be interpreted [29]. The current force field parameter set is available on the author s web site. 

P. Comba, T. W. Flambley, Molecular Modeling of Inorganic C.ompound. VCFI, New York (1995). 

Like hydrogen peroxide the inorganic substances hydrazine (H2NNH2) and hydroxylamine (H2NOH) possess conformational mobility Wnte stmctural representations or build molecular models of two different staggered conformations of (a) hydrazine and (b) hydroxylamine... 

The use of graphic displays as an essential element of computer-based instmctional systems has been exploited in a number of ways. Molecular modeling and visualization techniques have supplemented the traditional set of stick models in courses on organic and inorganic chemistry, and animation of molecular motion and of the progress or mechanism of chemical reactions has been a useful classroom tool. 

Molecular Modeling of Inorganic Compounds, Second Edition... 

Comba, P. Hambley, T. W. Molecular Modelling of Inorganic Compounds, 2nd ed. Wiley London, 2001. 

Figure 3.30 Conformational search procedures. (Adapted with permission from Figure 4.2 of Comba, P. Hambley, T. W. Molecular Modeling of Inorganic Compounds. VCH Publishers, New York, 1995. Copyright 1995, VCH, Verlagsgesellschaft mbH, Weinheim, Federal Republic of Germany.)...

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