Structural parameters, centrifugal distortion constants, and vibrational spectra of F2CNX (X=H, F, Cl, Br) molecules

Structural parameters, vibrational spectra and centrifugal distortion constants of F(CN)CNX (X=H, F, Cl, Br) and CH3(Y)CNH (Y=H, CN)

“…Therefore the C"N distance is predicted to be 1.156 Å compared to the MP2 value of 1.175 Å and the predicted C@N distance is between the values from the MP2 and B3LYP calculations. Some very small adjustments were made on a few of the angles based on values for these angles obtained from the adjusted r 0 parameters for the F 2 C@NX (X = H, F, Cl, Br) molecules [1]. It is believed that the rotational constants obtained from these estimated parameters should predict those obtained from microwave studies within two or three MHz for the B and C constants and two or three times this number for the A constant.…”

“…We recently carried out structural and vibrational studies of F 2 C@NX (X = H, F, Cl, Br) and compared the experimentally determined values for the structural parameters and fundamental frequencies to those predicted from ab initio and density functional theory (DFT) calculations [1]. By comparing previously reported rotational constants [2][3][4] for all four F 2 C@NX molecules with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r 0 parameters were obtained.…”