Comprehensive force field for multiply-chlorinated hydrocarbons

A force field is presented that has been optimized for chlorinated hyrocarbons containing isolated, vicinal, and geminal secondary chlorines. For carbon--chlorine stretch modes, 74 frequencies in 10 molecules are reproduced with an average error of 4.5 cm-. This force field can therefore serve to study these conformation-dependent modes in multiply-chlorinated hydrocarbons.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/28955/1/0000792.pd