title: Karplus-type equations for 1J(X-Y) in molecules HmX-YHn: (X, Y = N, O, P, S).
abstract: 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.forename: Janet E
authors.initials: JE
authors.lastname: Del Bene
authors.forename: José
authors.initials: J
authors.lastname: Elguero
mesh_terms: D002244:Carbon / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D010758:Phosphorus / Q000737:chemistry; D011522:Protons; D013455:Sulfur / Q000737:chemistry
chemical_list: D011522:Protons; D010758:Phosphorus; D013455:Sulfur; D002244:Carbon; D006859:Hydrogen