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Molecular Modeling Applications in Crystallization
Book Review / Materials Research Bulletin 35 (2000) 647– 650
649
that time-honored methods are not necessarily the best and there still is ample room for improvements. In Chapter 2, along with the traditional ligand systems such as pyrazolyl-based ones or the more sophisticated tacn-derivatives, are descriptions of such new and interesting types as poly[(methylthio)methyl]borates or 1,2-bis(phosphino)hydrazines. Chapter 3 gives a rich choice of synthetic procedures for Pt, Pd, Au, Ru, and Mo complexes. Chapter 5, which is short, is devoted to the hydrides and describes, inter alia, such interesting species as SiH2Cl2(tmeda) and IrH5(Cy3P)2. Chapter 6 revises a previously published procedure (Inorg Synth 24 (1986) 181). The method suggested there for “Ti(II)” gives an active form of TiCl3 instead. In conclusion, this volume upholds the high standards of the Inorganic Syntheses series. It is highly recommended to the synthetic inorganic chemistry community. Dr. Maxim Sokolov Institute of Inorganic Chemistry SB RAS Novosibirsk, 630090, Russia PII: S0025-5408(00)00240-3 Molecular Modeling Applications in Crystallization A.S. Myerson (Ed.); Cambridge University Press, New York, 1999, ix ⫹ 354 pages, hardback, ISBN 0-521-55297-4, US$ 110.00 This book is dedicated to various aspects of molecular modeling techniques and their applications in crystallization. It is a well-known fact that crystallization is an important process in chemistry and chemical engineering. Computer modeling allows researchers to make their experiments based on structural and energetic calculations, instead of intuition and trial and error. The book consists of six parts. The first part is written by A.G. Myerson and A.F. Izmailov and is concerned with the basic concepts of mathematical models of the crystals. Methods based on statistical mechanics, thermodynamics, intermolecular interactions, and the Monte Carlo method are described. The second part is about crystallization. It is also written by A.S. Myerson. Brief but at the same time quite comprehensive information is given about crystallographic symmetry, diffraction, polymorphism, enantiomorphism, isomorphism, twinning, crystal defects, and such aspects of the crystallization process as supersaturation, nucleation, and crystal growth. The last four parts are written by different authors. They are focused on the practical applications of molecular modeling for solving such practical problems as preparation of the crystalline material with desirable structure, polymorphism, habit and rate of dissolution, separation by crystallization, and other. There is a good outlook for applications of crystal structure prediction methods in the study of molecular materials, e.g., for solving of the crystal structures from powder diffraction data by combination of crystal packing calculation with subsequent Rietveld refinement. Readers will find an article about the periodic bond
650
Book Review / Materials Research Bulletin 35 (2000) 647– 650
chain (PBC) theory applied to the prediction of structural morphology in the case of ionic compounds (part 5) and a good review dedicated to solid-state structure of chiral organic pharmaceuticals (part 6). The main criticism of this book is some unevenness. Some parts seem to be written for novices, while the others are designed for readers who are specialists rather than beginners. I recommend this book for researchers and graduate-level students in synthetic, structural chemistry, and chemical engineering. Dr. Alexander V. Virovets Institute of Inorganic Chemistry SB RAS 3, Lavrentiev prospect Novosibirsk 630090, Russia PII: S0025-5408(00)00241-5
649
that time-honored methods are not necessarily the best and there still is ample room for improvements. In Chapter 2, along with the traditional ligand systems such as pyrazolyl-based ones or the more sophisticated tacn-derivatives, are descriptions of such new and interesting types as poly[(methylthio)methyl]borates or 1,2-bis(phosphino)hydrazines. Chapter 3 gives a rich choice of synthetic procedures for Pt, Pd, Au, Ru, and Mo complexes. Chapter 5, which is short, is devoted to the hydrides and describes, inter alia, such interesting species as SiH2Cl2(tmeda) and IrH5(Cy3P)2. Chapter 6 revises a previously published procedure (Inorg Synth 24 (1986) 181). The method suggested there for “Ti(II)” gives an active form of TiCl3 instead. In conclusion, this volume upholds the high standards of the Inorganic Syntheses series. It is highly recommended to the synthetic inorganic chemistry community. Dr. Maxim Sokolov Institute of Inorganic Chemistry SB RAS Novosibirsk, 630090, Russia PII: S0025-5408(00)00240-3 Molecular Modeling Applications in Crystallization A.S. Myerson (Ed.); Cambridge University Press, New York, 1999, ix ⫹ 354 pages, hardback, ISBN 0-521-55297-4, US$ 110.00 This book is dedicated to various aspects of molecular modeling techniques and their applications in crystallization. It is a well-known fact that crystallization is an important process in chemistry and chemical engineering. Computer modeling allows researchers to make their experiments based on structural and energetic calculations, instead of intuition and trial and error. The book consists of six parts. The first part is written by A.G. Myerson and A.F. Izmailov and is concerned with the basic concepts of mathematical models of the crystals. Methods based on statistical mechanics, thermodynamics, intermolecular interactions, and the Monte Carlo method are described. The second part is about crystallization. It is also written by A.S. Myerson. Brief but at the same time quite comprehensive information is given about crystallographic symmetry, diffraction, polymorphism, enantiomorphism, isomorphism, twinning, crystal defects, and such aspects of the crystallization process as supersaturation, nucleation, and crystal growth. The last four parts are written by different authors. They are focused on the practical applications of molecular modeling for solving such practical problems as preparation of the crystalline material with desirable structure, polymorphism, habit and rate of dissolution, separation by crystallization, and other. There is a good outlook for applications of crystal structure prediction methods in the study of molecular materials, e.g., for solving of the crystal structures from powder diffraction data by combination of crystal packing calculation with subsequent Rietveld refinement. Readers will find an article about the periodic bond
650
Book Review / Materials Research Bulletin 35 (2000) 647– 650
chain (PBC) theory applied to the prediction of structural morphology in the case of ionic compounds (part 5) and a good review dedicated to solid-state structure of chiral organic pharmaceuticals (part 6). The main criticism of this book is some unevenness. Some parts seem to be written for novices, while the others are designed for readers who are specialists rather than beginners. I recommend this book for researchers and graduate-level students in synthetic, structural chemistry, and chemical engineering. Dr. Alexander V. Virovets Institute of Inorganic Chemistry SB RAS 3, Lavrentiev prospect Novosibirsk 630090, Russia PII: S0025-5408(00)00241-5