Probing the proton-transfer coordinate of complexes with F--H...P hydrogen bonds using one- and two-bond spin-spin coupling constants.
Scalar coupling constants have been computed using the EOM-CCSD method for equilibrium structures of complexes stabilized by F--H...P hydrogen bonds, as well as structures along the proton-transfer coordinates of these complexes. Variations in the signs and absolute values of (1)J(F--H), (1h)J(H--P) and (2h)J(F--P) have been analyzed and interpreted in terms of changing hydrogen bond type. Of the three phosphorus bases (phosphine, trimethylphosphine and phosphinine) investigated in this study, trimethylphosphine forms the strongest complex with FH, and has the largest two-bond F--P coupling constant. Among the relatively simple phosphorus bases, it would appear to be a leading candidate for experimental NMR study. Similarities and differences are noted between the corresponding coupling constants (J) and the reduced coupling constants (K) across F--H...P and F--H...N hydrogen bonds.
Del Bene
Janet E
JE
Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA. jedelbene@ysu.edu
Elguero
José
J
D000465:Algorithms; D001555:Benzene Derivatives / Q000737:chemistry; D006860:Hydrogen Bonding; D009943:Organophosphorus Compounds / Q000737:chemistry; D010720:Phosphines / Q000737:chemistry; D011522:Protons
D001555:Benzene Derivatives; D009943:Organophosphorus Compounds; D010720:Phosphines; D011522:Protons; C519090:phosphinine; C044646:phosphine