Comprehensive force field for multiply-chlorinated hydrocarbons
Identifieur interne : 000A17 ( Istex/Corpus ); précédent : 000A16; suivant : 000A18Comprehensive force field for multiply-chlorinated hydrocarbons
Auteurs : Sung Hyo Chough ; Samuel KrimmSource :
- 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
Links to Exploration step
ISTEX:444A5DAB92A92027E28AFFF6F9411C9BBC976295Le document en format XML
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For carbon—chlorine stretch modes, 74 frequencies in 10 molecules are reproduced with an average error of 4.5 cm−. 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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.</p></abstract></profileDesc><revisionDesc><change when="1990-04-12">Modified</change><change when="1990">Published</change></revisionDesc></teiHeader></istex:fulltextTEI><json:item><extension>txt</extension><original>false</original><mimetype>text/plain</mimetype><uri>https://api.istex.fr/document/444A5DAB92A92027E28AFFF6F9411C9BBC976295/fulltext/txt</uri></json:item></fulltext><metadata><istex:metadataXml wicri:clean="Elsevier, elements deleted: tail"><istex:xmlDeclaration>version="1.0" encoding="utf-8"</istex:xmlDeclaration><istex:docType PUBLIC="-//ES//DTD journal article DTD version 4.5.2//EN//XML" URI="art452.dtd" name="istex:docType"></istex:docType><istex:document><converted-article version="4.5.2" docsubtype="fla"><item-info><jid>SAAOLD</jid><aid>90800576</aid><ce:pii>0584-8539(90)80057-6</ce:pii><ce:doi>10.1016/0584-8539(90)80057-6</ce:doi><ce:copyright type="unknown" year="1990"></ce:copyright></item-info><head><ce:title>Comprehensive force field for multiply-chlorinated hydrocarbons</ce:title><ce:author-group><ce:author><ce:given-name>Sung Hyo</ce:given-name><ce:surname>Chough</ce:surname><ce:cross-ref refid="FN1"><ce:sup>1</ce:sup></ce:cross-ref></ce:author><ce:author><ce:given-name>Samuel</ce:given-name><ce:surname>Krimm</ce:surname></ce:author><ce:affiliation><ce:textfn>Department of Physics and Macromolecular Research Center, University of Michigan, Ann Arbor, MI 48109, U.S.A.</ce:textfn></ce:affiliation><ce:footnote id="FN1"><ce:label>1</ce:label><ce:note-para>Present address: Department of Chemical Engineering, Chonnam National University, Kwangju, Korea 500.</ce:note-para></ce:footnote></ce:author-group><ce:date-received day="26" month="12" year="1989"></ce:date-received><ce:date-revised day="12" month="4" year="1990"></ce:date-revised><ce:abstract><ce:section-title>Abstract</ce:section-title><ce:abstract-sec><ce:simple-para>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<ce:sup>−</ce:sup>. This force field can therefore serve to study these conformation-dependent modes in multiply-chlorinated hydrocarbons.</ce:simple-para></ce:abstract-sec></ce:abstract></head></converted-article></istex:document></istex:metadataXml><mods version="3.6"><titleInfo><title>Comprehensive force field for multiply-chlorinated hydrocarbons</title></titleInfo><titleInfo type="alternative" contentType="CDATA"><title>Comprehensive force field for multiply-chlorinated hydrocarbons</title></titleInfo><name type="personal"><namePart type="given">Sung Hyo</namePart><namePart type="family">Chough</namePart><affiliation>Department of Physics and Macromolecular Research Center, University of Michigan, Ann Arbor, MI 48109, U.S.A.</affiliation><description>Present address: Department of Chemical Engineering, Chonnam National University, Kwangju, Korea 500.</description><role><roleTerm type="text">author</roleTerm></role></name><name type="personal"><namePart type="given">Samuel</namePart><namePart type="family">Krimm</namePart><affiliation>Department of Physics and Macromolecular Research Center, University of Michigan, Ann Arbor, MI 48109, U.S.A.</affiliation><role><roleTerm type="text">author</roleTerm></role></name><typeOfResource>text</typeOfResource><genre type="research-article" displayLabel="Full-length article" authority="ISTEX" authorityURI="https://content-type.data.istex.fr" valueURI="https://content-type.data.istex.fr/ark:/67375/XTP-1JC4F85T-7">research-article</genre><originInfo><publisher>ELSEVIER</publisher><dateIssued encoding="w3cdtf">1990</dateIssued><dateModified encoding="w3cdtf">1990-04-12</dateModified><copyrightDate encoding="w3cdtf">1990</copyrightDate></originInfo><language><languageTerm type="code" authority="iso639-2b">eng</languageTerm><languageTerm type="code" authority="rfc3066">en</languageTerm></language><abstract 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−. 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