| Description |
1 online resource |
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text txt rdacontent |
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still image sti rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Theoretical and computational chemistry ; volume 20 |
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Theoretical and computational chemistry ; 20.
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| Note |
Print version record. |
| Contents |
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 |
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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 |
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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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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 |
| Subject |
Crystallography.
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Organic compounds.
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Cristallographie.
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Composés organiques.
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organic compounds.
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Crystallography
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Organic compounds
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| Added Author |
Gavezzotti, Angelo.
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| Other Form: |
Print version: 9780128237489 |
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Print version: 0128237473 9780128237472 (OCoLC)1204137562 |
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Print version: GAVEZZOTTI, ANGELO. CRYSTALLINE STATES OF ORGANIC COMPOUNDS. [S.l.] : ELSEVIER, 2021 0128237473 (OCoLC)1204137562 |
| ISBN |
9780128237489 (electronic bk.) |
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0128237481 (electronic bk.) |
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9780128237472 |
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0128237473 |
| Standard No. |
AU@ 000071363647 |
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UKMGB 020202652 |
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