Comprehensive force field for multiply-chlorinated hydrocarbons
Identifieur interne : 002D70 ( Main/Exploration ); précédent : 002D69; suivant : 002D71Comprehensive force field for multiply-chlorinated hydrocarbons
Auteurs : Sung Hyo Chough [États-Unis] ; Samuel Krimm [États-Unis]Source :
- Spectrochimica Acta Part A: Molecular Spectroscopy [ 0584-8539 ] ; 1990.
English descriptors
- KwdEn :
- Chlorinated, Comprehensive force field, Force constants, Force field, Hhhx, Hhhxhh, Hhhxhx, Hhhxxx, Hhxx, Hhxxhh, Hhxxhx, Hxhh, Hxhhhx, Hxhhxx, Hxhx, Hxhxhh, Hxhxhx, Hxhxxx, Hxxx, Hxxxhx, Krimm, Local symmetry coordinates, Mehh, Mehhhx, Mehhxx, Mehx, Mehxhh, Mehxhx, Mehxxx, Mexx, Mexxhh, Mexxhx, Model compounds, Stretch frequencies, Xxhhhx, Xxhhxx, Xxhx, Xxhxhh, Xxhxhx.
- Teeft :
- Chlorinated, Comprehensive force field, Force constants, Force field, Hhhx, Hhhxhh, Hhhxhx, Hhhxxx, Hhxx, Hhxxhh, Hhxxhx, Hxhh, Hxhhhx, Hxhhxx, Hxhx, Hxhxhh, Hxhxhx, Hxhxxx, Hxxx, Hxxxhx, Krimm, Local symmetry coordinates, Mehh, Mehhhx, Mehhxx, Mehx, Mehxhh, Mehxhx, Mehxxx, Mexx, Mexxhh, Mexxhx, Model compounds, Stretch frequencies, Xxhhhx, Xxhhxx, Xxhx, Xxhxhh, Xxhxhx.
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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Le document en format XML
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<front><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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