The crystalline states of organic compounds /

The crystalline states of organic compounds /

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Bibliographic Details
Other Authors: Gavezzotti, Angelo
Format: Electronic eBook
Language:English
Published: Amsterdam, Netherlands : Elsevier, 2021.
Series:Theoretical and computational chemistry ; 20.
Subjects:
Crystallography.
Organic compounds.
Online Access:CONNECT
Table of 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
  • 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
  • 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
  • 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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