The Signs Of The Dipole Moment Derivatives Of Br2co And Predicted Derivatives For Br2cs

Preferred signs for the ∂p/∂Qi of Br2CO have been determined using semiempirical CNDO theory. The corresponding experimental values of the ∂p/∂Sj for this molecule have been compared with previously reported preferred values for F2CO and Cl2CO. The CNDO calculated values are analyzed in terms of the various contributive terms to the dipole moment derivatives and compared with the corresponding terms for F2CO and Cl2CO. The preferred experimental set of ∂p/∂Sj for Br2CO is used to predict values of the dipole moment derivatives and atomic polar tensors of Br2CS using known empirical equations. © 1978 American Chemical Society.82171908191