Enumeration and classification of benzenoid hydrocarbons
The enumeration of benzenoids is studied with the aid of different modifications of a computer program. Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetr...
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| Veröffentlicht in: | Journal of computational chemistry 1987-04, Vol.8 (3), p.189-197 |
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| container_title | Journal of computational chemistry |
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| creator | Brunvoll, J Cyvin, S.J Cyvin, B.N |
| description | The enumeration of benzenoids is studied with the aid of different modifications of a computer program. Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetries and branched cata-condensed, and (b) normal, essentially disconnected and non-Kekuléan peri-condensed. Within the normal benzenoids a more detailed classification is performed: basic benzenoids, fused, or annelated. For h = 9 an almost complete classification along the same lines was achieved. |
| doi_str_mv | 10.1002/jcc.540080301 |
| format | Article |
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Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetries and branched cata-condensed, and (b) normal, essentially disconnected and non-Kekuléan peri-condensed. Within the normal benzenoids a more detailed classification is performed: basic benzenoids, fused, or annelated. 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Comput. Chem</addtitle><description>The enumeration of benzenoids is studied with the aid of different modifications of a computer program. Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetries and branched cata-condensed, and (b) normal, essentially disconnected and non-Kekuléan peri-condensed. Within the normal benzenoids a more detailed classification is performed: basic benzenoids, fused, or annelated. For h = 9 an almost complete classification along the same lines was achieved.</description><subject>Atomic and molecular physics</subject><subject>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</subject><subject>Electronic structure of atoms, molecules and their ions: theory</subject><subject>Exact sciences and technology</subject><subject>Physics</subject><subject>Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)</subject><issn>0192-8651</issn><issn>1096-987X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1987</creationdate><recordtype>article</recordtype><recordid>eNp9kb1PwzAQxS0EEqUwMpOBNcWOE3-MKCoFVIEQtLBZju0DlzSp7CIofz1BqSomppNOv_fuPR1CpwSPCMbZxcKYUZFjLDDFZA8NCJYslYK_7KMBJjJLBSvIITqKcYExpgXLB0iMm4-lC3rt2ybRjU1MrWP04E2_aiGpXPPtmtbb5G1jQ2t0qNomHqMD0HV0J9s5RLOr8VN5nU7vJzfl5TQ1lDOSghNUGuAAQAgAl9ISUpiMWScF5NRUFbF5VhkAa0GDBMJsxnFeSSkwEXSI0t7XhDbG4ECtgl_qsFEEq9_aqqutdrU7_rznVzoaXUPQjfFxJxJUMCZlh_Ee-_S12_zvqW7L8u-BbSAf1-5rp9ThXTFOeaGe7yaqmDzIuZiXinf8Wc-DbpV-DV2Y2WPWGXUvoZJmGf0BXh-BRg</recordid><startdate>198704</startdate><enddate>198704</enddate><creator>Brunvoll, J</creator><creator>Cyvin, S.J</creator><creator>Cyvin, B.N</creator><general>John Wiley & Sons, Inc</general><general>Wiley</general><scope>FBQ</scope><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>198704</creationdate><title>Enumeration and classification of benzenoid hydrocarbons</title><author>Brunvoll, J ; Cyvin, S.J ; Cyvin, B.N</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3761-fe839cf7fff11ff799d115c26de98f43cbb1d42bcffddfaf9f16d2704b9980183</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1987</creationdate><topic>Atomic and molecular physics</topic><topic>Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)</topic><topic>Electronic structure of atoms, molecules and their ions: theory</topic><topic>Exact sciences and technology</topic><topic>Physics</topic><topic>Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.)</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Brunvoll, J</creatorcontrib><creatorcontrib>Cyvin, S.J</creatorcontrib><creatorcontrib>Cyvin, B.N</creatorcontrib><collection>AGRIS</collection><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>Journal of computational chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Brunvoll, J</au><au>Cyvin, S.J</au><au>Cyvin, B.N</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Enumeration and classification of benzenoid hydrocarbons</atitle><jtitle>Journal of computational chemistry</jtitle><addtitle>J. Comput. Chem</addtitle><date>1987-04</date><risdate>1987</risdate><volume>8</volume><issue>3</issue><spage>189</spage><epage>197</epage><pages>189-197</pages><issn>0192-8651</issn><eissn>1096-987X</eissn><coden>JCCHDD</coden><abstract>The enumeration of benzenoids is studied with the aid of different modifications of a computer program. Known values for the number of cata-condensed and of all benzenoids with h (number of hexagons) up to eight are reproduced. These benzenoids are classified into (a) unbranched of different symmetries and branched cata-condensed, and (b) normal, essentially disconnected and non-Kekuléan peri-condensed. Within the normal benzenoids a more detailed classification is performed: basic benzenoids, fused, or annelated. For h = 9 an almost complete classification along the same lines was achieved.</abstract><cop>New York</cop><pub>John Wiley & Sons, Inc</pub><doi>10.1002/jcc.540080301</doi><tpages>9</tpages></addata></record> |
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| ispartof | Journal of computational chemistry, 1987-04, Vol.8 (3), p.189-197 |
| issn | 0192-8651 1096-987X |
| language | eng |
| recordid | cdi_crossref_primary_10_1002_jcc_540080301 |
| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics Semi-empirical and empirical calculations (differential overlap, hückel, ppp methods, etc.) |
| title | Enumeration and classification of benzenoid hydrocarbons |
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