Simulations of hydrogen bonds in crystals and their comparison with neutron diffraction results

Journal Article · Tue Jun 15 00:00:00 EDT 1999 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.59490· OSTI ID:21208167

Grabowski, Slawomir J ^[1]

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1. Institute of Chemistry, University in Bialystok, Al. J. Pilsudskiego 11, 15-443 Bialystok (Poland)

The influence of the hydrogen bond formation on O-H, N-H and C-H groups have been studied by crystal structure correlation methods on neutron diffraction data taken from Cambridge Structural Database. The correlations between the lengths of the donor groups and the proton...acceptor distances may be supported using the valence sum rule. Hydrogen bonds play a major role in determining molecular packing and conformations of molecules in crystals. Even the weak C-H..X hydrogen bonds which do not influence the donor groups may play a role for the arrangement of molecules in crystals.

• OSTI ID: 21208167
• Journal Information: AIP Conference Proceedings, Vol. 479, Issue 1; Conference: Workshop on neutrons and numerical methods, Grenoble (France), 9-12 Dec 1998; Other Information: DOI: 10.1063/1.59490; (c) 1999 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BOND LENGTHS
CARBON COMPOUNDS
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
CORRELATIONS
CRYSTAL STRUCTURE
CRYSTALS
HYDROGEN COMPOUNDS
MOLECULES
NEUTRON DIFFRACTION
OXYGEN COMPOUNDS
POTENTIAL ENERGY
PROTONS
SUM RULES
VALENCE