Comprehensive force field for multiply-chlorinated hydrocarbons
نویسندگان
چکیده
منابع مشابه
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.
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ژورنال
عنوان ژورنال: Spectrochimica Acta Part A: Molecular Spectroscopy
سال: 1990
ISSN: 0584-8539
DOI: 10.1016/0584-8539(90)80057-6