Document Detail


Karplus-type equations for 1J(X-Y) in molecules HmX-YHn: (X, Y = N, O, P, S).
MedLine Citation:
PMID:  17107103     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
Karplus-type equations are derived for the variation of one-bond X-Y coupling constants 1J(X-Y) as a function of dihedral angle for molecules HmX-YHn, for X, Y, = 15N, 17O, 31P, and 33S. Coupling constants were obtained from ab initio EOM-CCSD calculations, with all terms evaluated. The relative orientation of lone pairs appears to be a primary factor determining the dependence of 1J(X-Y) on the dihedral angle.
Authors:
Janet E Del Bene; José Elguero
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Publication Detail:
Type:  Letter; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  110     ISSN:  1089-5639     ISO Abbreviation:  J Phys Chem A     Publication Date:  2006 Nov 
Date Detail:
Created Date:  2006-11-19     Completed Date:  2007-01-26     Revised Date:  2007-03-27    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  United States    
Other Details:
Languages:  eng     Pagination:  12543-5     Citation Subset:  IM    
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MeSH Terms
Descriptor/Qualifier:
Carbon / chemistry
Chemistry, Physical / methods*
Hydrogen / chemistry
Hydrogen Bonding
Models, Chemical
Models, Molecular
Molecular Conformation
Molecular Structure
Phosphorus / chemistry
Protons
Sulfur / chemistry
Chemical
Reg. No./Substance:
0/Protons; 1333-74-0/Hydrogen; 7440-44-0/Carbon; 7704-34-9/Sulfur; 7723-14-0/Phosphorus

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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