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|a The crystalline states of organic compounds /
|c Edited by Angelo Gavezzotti.
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|a Amsterdam, Netherlands :
|b Elsevier,
|c 2021.
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|a 1 online resource.
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|a Theoretical and computational chemistry ;
|v volume 20
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|a Print version record.
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|a Intro -- The Crystalline States of Organic Compounds -- Copyright -- Contents -- Foreword -- Chapter 1: Electron densities and chemical bonding: Old and new ideas -- 1. What is a chemical bond? -- 1.1. Outlook -- 1.2. A tentative definition -- 2. The chemical bond from experimental data -- 2.1. Spectroscopy -- 2.2. Bond lengths from crystal structures -- 2.3. Outliers and special cases -- 3. Standard bond lengths? -- 4. Hydrogen atom coordinates -- 5. Are chemical bonds physical observables? -- 6. Are chemical bonds predictable? -- 7. Chemical bonds without carbon -- 8. Conclusion
|
| 505 |
8 |
|
|a Chapter 3: X-ray analysis of crystals and the Cambridge structural database: Use and better uses -- 1. Of X-ray diffraction and the Nobel prize -- 1.1. The beginnings -- 1.2. X-ray crystallography in a nutshell -- 1.3. The phase problem -- 1.4. The breakthrough: Direct methods -- 1.5. The current century: Social aspects of X-ray crystallography -- 1.6. X-ray crystallography is alive and well -- 2. Crystal symmetry made easy -- 2.1. Why symmetry? -- 2.2. A glossary of crystal symmetry -- 2.3. Reconstructing crystal periodicity -- 3. Computers and data storage
|
| 505 |
8 |
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|a 4. The Cambridge crystallographic data center (CCDC) and the Cambridge structural database (CSD) -- 4.1. Origins and growth -- 4.2. Deposition and retrieval -- 4.3. The cif style and format: Mixed feelings -- 4.4. Sizing up the CSD -- 5. From raw CSD to unique renormalized entries -- 5.1. Primary screening and sorting of duplicate entries -- 5.2. Screening intermolecular consistency -- 5.3. Selected databases for crystal chemistry -- 5.4. Neutron crystallography: Philosophy -- 5.5. Neutron crystallography: Sociology -- 6. A summary and a modest proposal -- References
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| 505 |
8 |
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|a Chapter 4: The organic crystal potential: History, development, and today's cost/performance ratios -- 1. Thermodynamics! -- 1.1. Internal energy, U, enthalpy, H -- 1.2. Entropy, S -- 1.3. Free energy -- 2. The source of intermolecular forces and their computer modeling -- 2.1. Potential forms: General considerations -- 2.2. Electron density and electrostatic energy: Fine and coarse grain -- 2.3. Polarization (induction) and dispersion -- 2.4. Ab initio vs coarse grain methods -- 2.5. The atom-atom (AA) method: Fundamentals -- 2.6. ``Penetration ́́energy -- 2.7. Refining the atom-atom method
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|a ScienceDirect eBook - Chemistry 2021 [EBCC21]
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|a Crystallography.
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|a Organic compounds.
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|a Gavezzotti, Angelo.
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|a WORLDSHARE SUB RECORDS
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|d [S.l.] : ELSEVIER, 2021
|z 0128237473
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