Ab initio heats of formation of medium-sized hydrocarbons. 11. The benzenoid aromatics

Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid arom...

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Veröffentlicht in:	Journal of the American Chemical Society 1989-07, Vol.111 (15), p.5675-5680
Hauptverfasser:	Schulman, Jerome M, Peck, Rosalie C, Disch, Raymond L
Format:	Artikel
Sprache:	eng
Schlagworte:	400201 - Chemical & Physicochemical Properties AROMATICS BENZENE CALCULATION METHODS DATA ENTHALPY FORMATION HEAT HYDROCARBONS INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MATHEMATICAL MODELS NUMERICAL DATA ORGANIC COMPOUNDS PHYSICAL PROPERTIES POLYCYCLIC AROMATIC HYDROCARBONS REACTION HEAT THEORETICAL DATA THERMODYNAMIC PROPERTIES
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container_title	Journal of the American Chemical Society
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creator	Schulman, Jerome M Peck, Rosalie C Disch, Raymond L
description	Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in all three bases and (2) there exist group equivalents for each basis set that enable conversion of ab initio total SCF energies to accurate heats of formation. Several examples demonstrate the extension of the method to substituted benzenes. The implications of these results concerning the correlation energies of aromatic hydrocarbons and the relationship of finite planar aromatics to the infinite graphitic sheet are discussed.
doi_str_mv	10.1021/ja00197a026
format	Article
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The benzenoid aromatics</title><title>Journal of the American Chemical Society</title><addtitle>J. Am. Chem. Soc</addtitle><description>Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in all three bases and (2) there exist group equivalents for each basis set that enable conversion of ab initio total SCF energies to accurate heats of formation. Several examples demonstrate the extension of the method to substituted benzenes. 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The benzenoid aromatics</title><author>Schulman, Jerome M ; Peck, Rosalie C ; Disch, Raymond L</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a245t-14398d05dad05fdb77a5de66beb8311d514ac48cbcb1abe28ef4c8e5c929b5ab3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1989</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>AROMATICS</topic><topic>BENZENE</topic><topic>CALCULATION METHODS</topic><topic>DATA</topic><topic>ENTHALPY</topic><topic>FORMATION HEAT</topic><topic>HYDROCARBONS</topic><topic>INFORMATION</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>MATHEMATICAL MODELS</topic><topic>NUMERICAL DATA</topic><topic>ORGANIC COMPOUNDS</topic><topic>PHYSICAL PROPERTIES</topic><topic>POLYCYCLIC AROMATIC HYDROCARBONS</topic><topic>REACTION HEAT</topic><topic>THEORETICAL DATA</topic><topic>THERMODYNAMIC PROPERTIES</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Schulman, Jerome M</creatorcontrib><creatorcontrib>Peck, Rosalie C</creatorcontrib><creatorcontrib>Disch, Raymond L</creatorcontrib><collection>Istex</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>Journal of the American Chemical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Schulman, Jerome M</au><au>Peck, Rosalie C</au><au>Disch, Raymond L</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio heats of formation of medium-sized hydrocarbons. 11. The benzenoid aromatics</atitle><jtitle>Journal of the American Chemical Society</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>1989-07-01</date><risdate>1989</risdate><volume>111</volume><issue>15</issue><spage>5675</spage><epage>5680</epage><pages>5675-5680</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><abstract>Ab initio calculations have been performed at the SCF level in the STO-3G, 3-21G, and 6-31G* basis sets on a variety of benzenoid and nonbenzenoid aromatic hydrocarbons, ranging from benzene to coronene. It is shown that (1) the enthalpy changes for homodesmic reactions involving only benzenoid aromatics can be computed accurately in all three bases and (2) there exist group equivalents for each basis set that enable conversion of ab initio total SCF energies to accurate heats of formation. Several examples demonstrate the extension of the method to substituted benzenes. The implications of these results concerning the correlation energies of aromatic hydrocarbons and the relationship of finite planar aromatics to the infinite graphitic sheet are discussed.</abstract><cop>United States</cop><pub>American Chemical Society</pub><doi>10.1021/ja00197a026</doi><tpages>6</tpages></addata></record>
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subjects	400201 - Chemical & Physicochemical Properties AROMATICS BENZENE CALCULATION METHODS DATA ENTHALPY FORMATION HEAT HYDROCARBONS INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MATHEMATICAL MODELS NUMERICAL DATA ORGANIC COMPOUNDS PHYSICAL PROPERTIES POLYCYCLIC AROMATIC HYDROCARBONS REACTION HEAT THEORETICAL DATA THERMODYNAMIC PROPERTIES
title	Ab initio heats of formation of medium-sized hydrocarbons. 11. The benzenoid aromatics
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