TY - JOUR
T1 - An ab initio study of the structures and the harmonic and anharmonic stretching force constants of the cyanides HCN, LiCN, FCN, ClCN and isocyanides HNC, LiNC, FNC, ClNC
AU - Schmiedekamp, Ann
AU - Bock, Charles W.
AU - George, Philip
PY - 1980
Y1 - 1980
N2 - Equilibrium structures and both harmonic and anharmonic stretching force constants have been calculated ab initio for the four cyanides HCN, LiCN, FCN, and C1CN, and the four isocyanides HNC, LiNC, FNC, and ClNC, using several basis sets of about triple-zeta quality. The CN and NC bond lengths, as well as diagonal stretching force constants, are nearly the same throughout both series. Trends in the off-diagonal stretching force constants are discussed, and dipole moment values are correlated with the structural type, XCN and XNC, and the electronegativity of the ligand X.
AB - Equilibrium structures and both harmonic and anharmonic stretching force constants have been calculated ab initio for the four cyanides HCN, LiCN, FCN, and C1CN, and the four isocyanides HNC, LiNC, FNC, and ClNC, using several basis sets of about triple-zeta quality. The CN and NC bond lengths, as well as diagonal stretching force constants, are nearly the same throughout both series. Trends in the off-diagonal stretching force constants are discussed, and dipole moment values are correlated with the structural type, XCN and XNC, and the electronegativity of the ligand X.
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U2 - 10.1016/0022-2860(80)80355-3
DO - 10.1016/0022-2860(80)80355-3
M3 - Article
AN - SCOPUS:0001191509
SN - 0022-2860
VL - 67
SP - 107
EP - 119
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
ER -