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Comprehensive force field for multiply-chlorinated hydrocarbons

Identifieur interne : 001417 ( Istex/Checkpoint ); précédent : 001416; suivant : 001418

Comprehensive force field for multiply-chlorinated hydrocarbons

Auteurs : Sung Hyo Chough [États-Unis] ; Samuel Krimm [États-Unis]

Source :

RBID : ISTEX:444A5DAB92A92027E28AFFF6F9411C9BBC976295

English descriptors

Abstract

Abstract: 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.

Url:
DOI: 10.1016/0584-8539(90)80057-6


Affiliations:


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ISTEX:444A5DAB92A92027E28AFFF6F9411C9BBC976295

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<div type="abstract" xml:lang="en">Abstract: 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.</div>
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