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A correlated ab initio study of Karplus relations for model peptides
Author(s) -
Perera S. Ajith,
Bartlett Rodney J.
Publication year - 2001
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.911
Subject(s) - dihedral angle , chemistry , coupling constant , ab initio , proton , coupled cluster , computational chemistry , spin (aerodynamics) , bond length , ab initio quantum chemistry methods , coupling (piping) , thermodynamics , crystallography , molecule , hydrogen bond , organic chemistry , quantum mechanics , crystal structure , physics , mechanical engineering , engineering
The equation‐of‐motion coupled cluster (EOM‐CCSD) method was employed to study the variation of proton–proton NMR spin–spin coupling constants with the dihedral angle for coupled protons while all other bond lengths and angles were allowed to relax. N ‐Methylacetamide was chosen as a frequently studied prototype of substantial experimental interest. The constants ( A , B and C ) governing the behavior of the coupling constants with the dihedral angle were determined in a fully ab initio , correlated manner and were compared with others in the literature. Copyright © 2001 John Wiley & Sons, Ltd.