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    
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.
Janet E Del Bene; José Elguero
Related Documents :
9703933 - New active paclitaxel amino acids derivatives with improved water solubility.
12760683 - Studies on novel bacterial translocase i inhibitors, a-500359s. iv. biosynthesis of a-5...
7389073 - Estimation of serum ascorbic acid in patients and the effect of ascorbic acid and its o...
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    
Export Citation:
APA/MLA Format     Download EndNote     Download BibTex
MeSH Terms
Carbon / chemistry
Chemistry, Physical / methods*
Hydrogen / chemistry
Hydrogen Bonding
Models, Chemical
Models, Molecular
Molecular Conformation
Molecular Structure
Phosphorus / chemistry
Sulfur / chemistry
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

Previous Document:  Formation of low-temperature cirrus from H2SO4/H2O aerosol droplets.
Next Document:  Dynamics of insertion reactions of H2 molecules with excited atoms.