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Part 1: Fundamental knowledge
1. Electron densities and chemical bonding: old and new ideas
2. The intermolecular chemical bond: physical facts and geometric fiction
3. Multi-molecular asymmetric units: molecular complexes, dubious Z'>1 claims
4. The organic crystal potential: history, development, and today's cost/performance ratios
5. Crystal polymorphism: conventional and real wisdom
6. Organic crystal nucleation and growth: little knowledge, much mystery
Part 2: Methods and Approaches
7. X-ray analysis of crystals and the Cambridge Structural Database: use and better uses
8. Crystal structure prediction from molecular structure: highlights and shadows
9. The dynamic simulation of aggregate chemical systems: use and misuse of long lists of numbers
10. Nonconventional techniques for organic crystal dynamic simulation (Including AI)
11. Conclusion and outlook for research into the crystalline state of organic compounds
1. Crystallography tutorial
The Crystalline States of Organic Compounds, Volume 22 provides a concise, objective survey of how molecular crystals are theoretically described, modeled, and applied, covering both foundational and fast-growing areas ranging from chemical bonding and crystallographic database use, to polymorphism, co-crystallization, crystal structure prediction, and molecular dynamics simulation. Drawing on the extensive experience of its expert author, the book provides authoritative insight into the key knowledge, methods, and future directions in the field for researchers interested in crystal chemistry across academia and industry.
Part 1 introduces the key information needed to understand the formation, structure, and properties of crystals in organic compounds, beginning with a guide to electron densities and chemical bonding, intermolecular bonds, and multi-molecular asymmetric units. Chapters go on to discuss organic crystal potentials, crystal polymorphism, and organic crystal nucleation, before Part 2 goes on to explore methods and approaches in more detail. X-ray analysis of crystals, crystal structure prediction from molecular structure, dynamic simulation of aggregate chemical systems, and nonconventional techniques are all discussed in detail.
- Distills key theoretical information and practical methods in a single resource
- Describes effective use of such tools as X-ray analysis, dynamic simulations, and databases
- Provides additional clarity through a high number of carefully selected visuals, multimedia elements and a crystallography tutorial
Solid-State, Computational, Physical, Theoretical, Organic and Materials Chemists across academia and industry
- No. of pages:
- © Elsevier 2021
- 1st July 2021
- Paperback ISBN:
Professor Angelo Gavezzotti is a theoretical chemist who has been influencing the field of organic crystallography for almost half a century. Since completing his degree studies, he has held positions as Lecturer in Physical and Theoretical Chemistry, University of Milano and Sassari; 1983-2010, Associate then Full Professor of Physical Chemistry, University of Milano; 2010-2019, Visiting research guest, Department of Chemistry, University of Milano; and Director of the Department of Structural Chemistry, University of Milano (1997-1999). A Fellow of the Royal Society of Chemistry, UK, Professor Gavezzotti has won multiple awards for his work, including the Trueblood award for exceptional achievement in computational or chemical crystallography (The American Crystallographic Association, 2007), and the Mammi Gold Medal (Italian Crystallographic Association, 2015). In addition to previously holding positions as Co-Editor of Acta Crystallographica (1988-1991) and as a member of the editorial board of CrystEngComm (2005-2008), he is the author of about 170 papers and chapters in the field of theoretical chemistry of organic condensed phases, is the author or editor of several books for major Publishers, and has made countless contributions to Journals or Conference Proceedings. Prof Gavezzotti has also given approximately 130 invited seminars or keynote lectures in universities, international events and chemical companies worldwide.
Formerly Professor of Physical Chemistry, Universita degli Studi di Milano, Italy
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