Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory
The thermodynamic properties of 135 polybrominated dibenzothiophenes （PBDTs） in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory （the B3LYP/6-311G^＊＊） with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the stand...
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| Veröffentlicht in: | Chinese journal of chemical engineering 2009-12, Vol.17 (6), p.999-1008 |
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| creator | 李加友 柳红霞 于红霞 王遵尧 王连生 |
| description | The thermodynamic properties of 135 polybrominated dibenzothiophenes （PBDTs） in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory （the B3LYP/6-311G^＊＊） with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation （△fH^θ） and the standard Gibbs energy of formation （△fG^θ） of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents （NPBS） are discussed, and it is found that there exist good correlations between othermody namic parameters （including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ） and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure （Cp,m） for PBDT c ongelaers are calculated. |
| doi_str_mv | 10.1016/S1004-9541(08)60308-0 |
| format | Article |
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Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation （△fH^θ） and the standard Gibbs energy of formation （△fG^θ） of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents （NPBS） are discussed, and it is found that there exist good correlations between othermody namic parameters （including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ） and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure （Cp,m） for PBDT c ongelaers are calculated.</description><identifier>ISSN: 1004-9541</identifier><identifier>EISSN: 2210-321X</identifier><identifier>DOI: 10.1016/S1004-9541(08)60308-0</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>density functional theory ; method of position of substituted Br atom ; polybrominated dibenzothiophenes ; relative stability ; thermodynamic parameters ; 密度泛函理论 ; 标准生成焓 ; 热力学参数 ; 热力学性质 ; 相对稳定 ; 纤维蛋白原</subject><ispartof>Chinese journal of chemical engineering, 2009-12, Vol.17 (6), p.999-1008</ispartof><rights>2009 Chemical Industry and Engineering Society of China (CIESC) and Chemical Industry Press (CIP)</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c368t-ab84a9be66e1b0e7a3143c20dca009da9fe769da511ac546dac4faf6819a87153</citedby><cites>FETCH-LOGICAL-c368t-ab84a9be66e1b0e7a3143c20dca009da9fe769da511ac546dac4faf6819a87153</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Uhttp://image.cqvip.com/vip1000/qk/84275X/84275X.jpg</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/S1004-9541(08)60308-0$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>李加友 柳红霞 于红霞 王遵尧 王连生</creatorcontrib><title>Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory</title><title>Chinese journal of chemical engineering</title><addtitle>Chinese Journal of Chemical Engineering</addtitle><description>The thermodynamic properties of 135 polybrominated dibenzothiophenes （PBDTs） in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory （the B3LYP/6-311G^＊＊） with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation （△fH^θ） and the standard Gibbs energy of formation （△fG^θ） of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents （NPBS） are discussed, and it is found that there exist good correlations between othermody namic parameters （including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ） and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure （Cp,m） for PBDT c ongelaers are calculated.</description><subject>density functional theory</subject><subject>method of position of substituted Br atom</subject><subject>polybrominated dibenzothiophenes</subject><subject>relative stability</subject><subject>thermodynamic parameters</subject><subject>密度泛函理论</subject><subject>标准生成焓</subject><subject>热力学参数</subject><subject>热力学性质</subject><subject>相对稳定</subject><subject>纤维蛋白原</subject><issn>1004-9541</issn><issn>2210-321X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNqFkEtL7TAUhYMoeHz8BKE48Tqo7t20aTq6XHyDoKCCOAlpuuuJtskx6RHqr7d65E4drcm31mZ_jO0hHCGgOL5DgDytihz_gDwUwEGmsMZmWYaQ8gwf19nsP7LJtmJ8AchAopyxp_s5hd43o9O9Nclt8AsKg6WYtD4kt74b6-B76_RATXJqa3Iffphbv5iTm6B6TE7JRTuMyfnSmcF6p7tk2vRh3GEbre4i7f7kNns4P7s_uUyvby6uTv5dp4YLOaS6lrmuahKCsAYqNcecmwwaowGqRlctlWLKAlGbIheNNnmrWyGx0rLEgm-zg9XuIvi3JcVB9TYa6jrtyC-jKnNeYFFWYiKLFWmCjzFQqxbB9jqMCkF9qVTfKtWXJwVSfatUMPX-rno0vfFuKahoLDlDjQ1kBtV4--vC_s_luXfPb9Y9q1qb19Z2pHhWZChA8E-ee4jq</recordid><startdate>20091201</startdate><enddate>20091201</enddate><creator>李加友 柳红霞 于红霞 王遵尧 王连生</creator><general>Elsevier B.V</general><scope>2RA</scope><scope>92L</scope><scope>CQIGP</scope><scope>W94</scope><scope>~WA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20091201</creationdate><title>Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory</title><author>李加友 柳红霞 于红霞 王遵尧 王连生</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c368t-ab84a9be66e1b0e7a3143c20dca009da9fe769da511ac546dac4faf6819a87153</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>density functional theory</topic><topic>method of position of substituted Br atom</topic><topic>polybrominated dibenzothiophenes</topic><topic>relative stability</topic><topic>thermodynamic parameters</topic><topic>密度泛函理论</topic><topic>标准生成焓</topic><topic>热力学参数</topic><topic>热力学性质</topic><topic>相对稳定</topic><topic>纤维蛋白原</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>李加友 柳红霞 于红霞 王遵尧 王连生</creatorcontrib><collection>中文科技期刊数据库</collection><collection>中文科技期刊数据库-CALIS站点</collection><collection>中文科技期刊数据库-7.0平台</collection><collection>中文科技期刊数据库-自然科学</collection><collection>中文科技期刊数据库- 镜像站点</collection><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Chinese journal of chemical engineering</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>李加友 柳红霞 于红霞 王遵尧 王连生</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory</atitle><jtitle>Chinese journal of chemical engineering</jtitle><addtitle>Chinese Journal of Chemical Engineering</addtitle><date>2009-12-01</date><risdate>2009</risdate><volume>17</volume><issue>6</issue><spage>999</spage><epage>1008</epage><pages>999-1008</pages><issn>1004-9541</issn><eissn>2210-321X</eissn><abstract>The thermodynamic properties of 135 polybrominated dibenzothiophenes （PBDTs） in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory （the B3LYP/6-311G^＊＊） with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation （△fH^θ） and the standard Gibbs energy of formation （△fG^θ） of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents （NPBS） are discussed, and it is found that there exist good correlations between othermody namic parameters （including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ） and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure （Cp,m） for PBDT c ongelaers are calculated.</abstract><pub>Elsevier B.V</pub><doi>10.1016/S1004-9541(08)60308-0</doi><tpages>10</tpages></addata></record> |
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| ispartof | Chinese journal of chemical engineering, 2009-12, Vol.17 (6), p.999-1008 |
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| subjects | density functional theory method of position of substituted Br atom polybrominated dibenzothiophenes relative stability thermodynamic parameters 密度泛函理论 标准生成焓 热力学参数 热力学性质 相对稳定 纤维蛋白原 |
| title | Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory |
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