Document Detail

A density functional study of (17)O, (14)N and (2)H electric field gradient tensors in the real crystalline structure of alpha-glycine.
MedLine Citation:
PMID:  16914262     Owner:  NLM     Status:  MEDLINE    
A density functional theory (DFT) study was carried out to calculate (17)O, (14)N and (2)H electric field gradient (EFG) tensors in accurate neutron diffraction structures of alpha-glycine at 288 and 427 K. B3LYP is the used method and 6-311+G(*) and 6-311++G(**) are the basis sets in the calculations of EFG tensors at the sites of (17)O, (14)N and (2)H nuclei in the monomer and the octameric cluster of alpha-glycine at two temperatures. Quadrupole coupling constants and asymmetry parameters are the converted parameters of calculated EFG tensors to experimentally measurable ones. The calculated results of monomer and the target molecule in octameric cluster reveal that hydrogen-bonding interactions play an important role in the crystalline structure of alpha-glycine where the results of the target molecule in octameric cluster are in good agreement with the experiments.
Hadi Behzadi; Nasser L Hadipour; Mahmoud Mirzaei
Publication Detail:
Type:  Journal Article     Date:  2006-08-17
Journal Detail:
Title:  Biophysical chemistry     Volume:  125     ISSN:  0301-4622     ISO Abbreviation:  Biophys. Chem.     Publication Date:  2007 Jan 
Date Detail:
Created Date:  2006-11-14     Completed Date:  2007-02-15     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0403171     Medline TA:  Biophys Chem     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  179-83     Citation Subset:  IM    
Department of Chemistry, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Iran.
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MeSH Terms
Crystallography / methods*
Deuterium / chemistry*
Glycine / chemistry*
Hydrogen Bonding
Nitrogen / chemistry*
Oxygen Isotopes / chemistry*
Quantum Theory
Reg. No./Substance:
0/Oxygen Isotopes; 56-40-6/Glycine; 7727-37-9/Nitrogen; 7782-39-0/Deuterium

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