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Chemical graph theory, vols. 1 and 2
109 (1984) 401-402 Elsevier Science Publishers B.V., Amsterdam - Priited in The Netherlands
Journal of Molecular Structure (Theochem),
Book reviews
Mechanics, by U. Burkert and N. L. Allinger, American Chemical Society, Washington, 1982, pp. 337, prices US $77.95 (Canada $64.95).
Molecular
Molecular geometry and energy can be studied experimentally and theoretically. Over the course of fifty years a most valuable empirical approach, known as molecular mechanics, has also been developed. This volume provides the first comprehensive account of the background, the basic principles and techniques of “molecular mechanics” or “force field” calculations. The first half provides sufficient information and guidance to enable those interested to perform their own calculations. A particularly valuable feature is the clear manner in which the weaknesses and pitfalls are described. If the authors’ warnings are heeded many editors and referees of research papers will be most grateful. The second half of the book provides a wealth of detail on reported calculations and useful experimental stereochemical data. Since the molecular mechanics method is being increasingly used in all branches of chemistry this book will be greeted enthusiastically. W. J. O.-T.
Chemical Graph Theory, Vols. 1 and 2, by N. Trinajstic, C.R.C. Press, Boca Raton, FL, pp. 147 (Vol. l), pp. 166 (Vol. 2), 1983, prices Vol. 1 US $76, Vol. 2 US $82. Sabbatical leaves can seldom have been so well-spent as that of Trinajstic at the University of South Carolina in 1979/1980, since it was then that the foundations of this work were laid. The result is a fi&class text that will be enduringly useful for many years. Chemical graph theory is one of the newest branches of chemistry and introductory accounts are few in number. The theory deals with analyses of the consequences of connectivity, such as bonds in molecules, or reaction paths in chemical systems. Its use is similar to that of group theory since no numerical data are produced. These volumes are limited to structural aspects of chemical graph theory. The contents consist of an excellent account of those elements of graph theory necessary to understand (i) the topological aspects of Hiickel theory and (ii) applications to structure-property and structure-activity relationships. It is to be hoped that this introductory account will persuade chemists, who master this method, to apply graph theory to their own problems. In addition they will also be in a position to appreciate the remarkable
402
growth that has recently occurred in applications of graph theory to chemical problems other than structural. A valuable account of applications of graph theory in such diverse fields as quantum chemistry, inorganic cluster compounds, chemical dynamic systems, chemical reaction networks, polymer chemistry, liquid structure and biochemistry is contained in the recently published symposium proceedings “Chemical Applications of Topology and Graph Theory”, edited by R. B. King, Elsevier, Amsterdam, 1983. W. J. O.-T.
Quantum Chemistry, by R. Daudel, G. Leroy, D. Peeters and M. Sana, J. Wiley, Chichester, U.K. pp. 558, price 948.50. The Alexandrian poet Callimachus wrote that “A big book is a big evil”. To compress the basic principles, theory, methodology and all essential applications of quantum chemistry into a mere 558 pages is not only a miraculous achievement but ensures that the very talented authors escape Callimachus’ stricture. This volume is divided into three parts; the first deals with basic ideas and methods, the calculation of wave functions and gives an insight into the electronic structure of molecules. An excellent account of “ab initio” methods opens part 2 which covers the methods and applications of quantum chemistry. Here one finds easily followed, well-written accounts of how calculations are carried out and well-chosen applications dealing with molecular structure and chemical reactivity. Finally, the problems associated with nuclear motions such as potential energy hypersurfaces, rotatingvibrating stable molecules and collisional chemical processes are dealt with. Before starting to read, non-experts should immediately turn to the last page of this excellent book. There they will find a comprehensive list of those abbreviations so beloved by the practitioners of what may still be regarded as partly an art form, viz. quantum chemistry. This list will be useful and time-saving to non-experts who will be saved a deal of scrabbling around between index and text. This book will undoubtedly soon be recognized as the best single text on quantum chemistry. W. J. O.-T.
Journal of Molecular Structure (Theochem),
Book reviews
Mechanics, by U. Burkert and N. L. Allinger, American Chemical Society, Washington, 1982, pp. 337, prices US $77.95 (Canada $64.95).
Molecular
Molecular geometry and energy can be studied experimentally and theoretically. Over the course of fifty years a most valuable empirical approach, known as molecular mechanics, has also been developed. This volume provides the first comprehensive account of the background, the basic principles and techniques of “molecular mechanics” or “force field” calculations. The first half provides sufficient information and guidance to enable those interested to perform their own calculations. A particularly valuable feature is the clear manner in which the weaknesses and pitfalls are described. If the authors’ warnings are heeded many editors and referees of research papers will be most grateful. The second half of the book provides a wealth of detail on reported calculations and useful experimental stereochemical data. Since the molecular mechanics method is being increasingly used in all branches of chemistry this book will be greeted enthusiastically. W. J. O.-T.
Chemical Graph Theory, Vols. 1 and 2, by N. Trinajstic, C.R.C. Press, Boca Raton, FL, pp. 147 (Vol. l), pp. 166 (Vol. 2), 1983, prices Vol. 1 US $76, Vol. 2 US $82. Sabbatical leaves can seldom have been so well-spent as that of Trinajstic at the University of South Carolina in 1979/1980, since it was then that the foundations of this work were laid. The result is a fi&class text that will be enduringly useful for many years. Chemical graph theory is one of the newest branches of chemistry and introductory accounts are few in number. The theory deals with analyses of the consequences of connectivity, such as bonds in molecules, or reaction paths in chemical systems. Its use is similar to that of group theory since no numerical data are produced. These volumes are limited to structural aspects of chemical graph theory. The contents consist of an excellent account of those elements of graph theory necessary to understand (i) the topological aspects of Hiickel theory and (ii) applications to structure-property and structure-activity relationships. It is to be hoped that this introductory account will persuade chemists, who master this method, to apply graph theory to their own problems. In addition they will also be in a position to appreciate the remarkable
402
growth that has recently occurred in applications of graph theory to chemical problems other than structural. A valuable account of applications of graph theory in such diverse fields as quantum chemistry, inorganic cluster compounds, chemical dynamic systems, chemical reaction networks, polymer chemistry, liquid structure and biochemistry is contained in the recently published symposium proceedings “Chemical Applications of Topology and Graph Theory”, edited by R. B. King, Elsevier, Amsterdam, 1983. W. J. O.-T.
Quantum Chemistry, by R. Daudel, G. Leroy, D. Peeters and M. Sana, J. Wiley, Chichester, U.K. pp. 558, price 948.50. The Alexandrian poet Callimachus wrote that “A big book is a big evil”. To compress the basic principles, theory, methodology and all essential applications of quantum chemistry into a mere 558 pages is not only a miraculous achievement but ensures that the very talented authors escape Callimachus’ stricture. This volume is divided into three parts; the first deals with basic ideas and methods, the calculation of wave functions and gives an insight into the electronic structure of molecules. An excellent account of “ab initio” methods opens part 2 which covers the methods and applications of quantum chemistry. Here one finds easily followed, well-written accounts of how calculations are carried out and well-chosen applications dealing with molecular structure and chemical reactivity. Finally, the problems associated with nuclear motions such as potential energy hypersurfaces, rotatingvibrating stable molecules and collisional chemical processes are dealt with. Before starting to read, non-experts should immediately turn to the last page of this excellent book. There they will find a comprehensive list of those abbreviations so beloved by the practitioners of what may still be regarded as partly an art form, viz. quantum chemistry. This list will be useful and time-saving to non-experts who will be saved a deal of scrabbling around between index and text. This book will undoubtedly soon be recognized as the best single text on quantum chemistry. W. J. O.-T.