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

Abstract

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.

Authors:
 [1]
  1. Institute of Chemistry, University in Bialystok, Al. J. Pilsudskiego 11, 15-443 Bialystok (Poland)
Publication Date:
OSTI Identifier:
21208167
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 479; Journal 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); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Grabowski, Slawomir J. Simulations of hydrogen bonds in crystals and their comparison with neutron diffraction results. United States: N. p., 1999. Web. doi:10.1063/1.59490.
Grabowski, Slawomir J. Simulations of hydrogen bonds in crystals and their comparison with neutron diffraction results. United States. https://doi.org/10.1063/1.59490
Grabowski, Slawomir J. 1999. "Simulations of hydrogen bonds in crystals and their comparison with neutron diffraction results". United States. https://doi.org/10.1063/1.59490.
@article{osti_21208167,
title = {Simulations of hydrogen bonds in crystals and their comparison with neutron diffraction results},
author = {Grabowski, Slawomir J},
abstractNote = {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.},
doi = {10.1063/1.59490},
url = {https://www.osti.gov/biblio/21208167}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 479,
place = {United States},
year = {Tue Jun 15 00:00:00 EDT 1999},
month = {Tue Jun 15 00:00:00 EDT 1999}
}