DFT Calculation on polychlorinated phenarsazines: Their gas phase thermodynamic functions and the implications of Cl substituted position
The thermodynamic properties of 136 polychlorinated phenarsazines (PCPAZs) have been calculated by density functional theory at the B3LYP/6‐31G* level. Then, isodesmic reactions are designed to calculate ΔfH° and ΔfG° of PCPAZs. The relations of these thermodynamic parameters with the number and pos...
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| Veröffentlicht in: | Canadian journal of chemical engineering 2011-06, Vol.89 (3), p.442-452 |
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| creator | Shi, Jia Q. Liu, Hong X. Xu, Ying Liu, Hui Flamm, Alison Wang, Zun Y. |
| description | The thermodynamic properties of 136 polychlorinated phenarsazines (PCPAZs) have been calculated by density functional theory at the B3LYP/6‐31G* level. Then, isodesmic reactions are designed to calculate ΔfH° and ΔfG° of PCPAZs. The relations of these thermodynamic parameters with the number and position of Cl atom substitution (NPCS) are discussed and a relative stability order of PCPAZs is theoretically proposed according to the relative magnitude of their ΔfG°. In addition, the values of molar heat capacities at constant pressure from 200 to 1000 K for PCPAZs are calculated, and the temperature dependence relations of this parameter are obtained using the least‐squares method.
Les propriétés thermodynamiques de 136 phénarzanines polychlorés (PAZPC) ont été calculées en utilisant la théorie de la densité fonctionnelle au niveau B3LYP/6‐31G*. Ensuite, des réactions isodesmiques ont été conçues pour calculer ΔfH° et ΔfG° des PAZPC. Les liens entre ces paramètres thermodynamiques et le nombre et la position de la substitution de l'atome CI (NPSC) ont été discutés et un indice de stabilité relative des PAZPC a été théoriquement proposé sur la base de l'ampleur relative des ΔfG°. Par ailleurs, les valeurs des capacités thermiques molaires à pression constante, de 200 à 1000 K, ont été calculées pour les PAZPC. Les relations de dépendance de la température pour ce paramètre ont été déterminées en utilisant la méthode des moindres carrés. |
| doi_str_mv | 10.1002/cjce.20421 |
| format | Article |
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Les propriétés thermodynamiques de 136 phénarzanines polychlorés (PAZPC) ont été calculées en utilisant la théorie de la densité fonctionnelle au niveau B3LYP/6‐31G*. Ensuite, des réactions isodesmiques ont été conçues pour calculer ΔfH° et ΔfG° des PAZPC. Les liens entre ces paramètres thermodynamiques et le nombre et la position de la substitution de l'atome CI (NPSC) ont été discutés et un indice de stabilité relative des PAZPC a été théoriquement proposé sur la base de l'ampleur relative des ΔfG°. Par ailleurs, les valeurs des capacités thermiques molaires à pression constante, de 200 à 1000 K, ont été calculées pour les PAZPC. Les relations de dépendance de la température pour ce paramètre ont été déterminées en utilisant la méthode des moindres carrés.</description><identifier>ISSN: 0008-4034</identifier><identifier>ISSN: 1939-019X</identifier><identifier>EISSN: 1939-019X</identifier><identifier>DOI: 10.1002/cjce.20421</identifier><identifier>CODEN: CJCEA7</identifier><language>eng</language><publisher>Hoboken: Wiley Subscription Services, Inc., A Wiley Company</publisher><subject>Applied sciences ; Chemical engineering ; Density functional theory ; density functional theory (DFT) ; Exact sciences and technology ; Heat capacity ; Least squares method ; Mathematical analysis ; polychlorinated phenarsazines ; relative stability ; Temperature dependence ; the number and position of Cl atom substitution (NPCS) ; Thermodynamic properties ; thermodynamic property ; Thermodynamics</subject><ispartof>Canadian journal of chemical engineering, 2011-06, Vol.89 (3), p.442-452</ispartof><rights>Copyright © 2010 Canadian Society for Chemical Engineering</rights><rights>2015 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c4071-b260ea6eba849f395aa1d07500f8c692eef792aafeaab2e8bdb3b331db360e553</citedby><cites>FETCH-LOGICAL-c4071-b260ea6eba849f395aa1d07500f8c692eef792aafeaab2e8bdb3b331db360e553</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fcjce.20421$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fcjce.20421$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=24219279$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Shi, Jia Q.</creatorcontrib><creatorcontrib>Liu, Hong X.</creatorcontrib><creatorcontrib>Xu, Ying</creatorcontrib><creatorcontrib>Liu, Hui</creatorcontrib><creatorcontrib>Flamm, Alison</creatorcontrib><creatorcontrib>Wang, Zun Y.</creatorcontrib><title>DFT Calculation on polychlorinated phenarsazines: Their gas phase thermodynamic functions and the implications of Cl substituted position</title><title>Canadian journal of chemical engineering</title><addtitle>Can. J. Chem. Eng</addtitle><description>The thermodynamic properties of 136 polychlorinated phenarsazines (PCPAZs) have been calculated by density functional theory at the B3LYP/6‐31G* level. Then, isodesmic reactions are designed to calculate ΔfH° and ΔfG° of PCPAZs. The relations of these thermodynamic parameters with the number and position of Cl atom substitution (NPCS) are discussed and a relative stability order of PCPAZs is theoretically proposed according to the relative magnitude of their ΔfG°. In addition, the values of molar heat capacities at constant pressure from 200 to 1000 K for PCPAZs are calculated, and the temperature dependence relations of this parameter are obtained using the least‐squares method.
Les propriétés thermodynamiques de 136 phénarzanines polychlorés (PAZPC) ont été calculées en utilisant la théorie de la densité fonctionnelle au niveau B3LYP/6‐31G*. Ensuite, des réactions isodesmiques ont été conçues pour calculer ΔfH° et ΔfG° des PAZPC. Les liens entre ces paramètres thermodynamiques et le nombre et la position de la substitution de l'atome CI (NPSC) ont été discutés et un indice de stabilité relative des PAZPC a été théoriquement proposé sur la base de l'ampleur relative des ΔfG°. Par ailleurs, les valeurs des capacités thermiques molaires à pression constante, de 200 à 1000 K, ont été calculées pour les PAZPC. Les relations de dépendance de la température pour ce paramètre ont été déterminées en utilisant la méthode des moindres carrés.</description><subject>Applied sciences</subject><subject>Chemical engineering</subject><subject>Density functional theory</subject><subject>density functional theory (DFT)</subject><subject>Exact sciences and technology</subject><subject>Heat capacity</subject><subject>Least squares method</subject><subject>Mathematical analysis</subject><subject>polychlorinated phenarsazines</subject><subject>relative stability</subject><subject>Temperature dependence</subject><subject>the number and position of Cl atom substitution (NPCS)</subject><subject>Thermodynamic properties</subject><subject>thermodynamic property</subject><subject>Thermodynamics</subject><issn>0008-4034</issn><issn>1939-019X</issn><issn>1939-019X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNqFkV2L1DAUhosoOK7e-AtyI4jQ3Xy008Y76eysK4OCjDp34TQ9cbKmHyYtOv4D_7Xpdt1LhcAh533e5-YkyXNGzxml_ELfaDznNOPsQbJiUsiUMnl4mKwopWWaUZE9Tp6EcBO_kWKr5PdmuycVOD05GG3fkfiG3p300fXedjBiQ4YjduAD_LIdhtdkf0TryVcIMYCAZDyib_vm1EFrNTFTp2dRINA1c0ZsOzirYVn2hlSOhKkOox2nW3sf7Jw9TR4ZcAGf3c2z5NP2cl-9TXcfrq6rN7tUZ7Rgac3XFGGNNZSZNELmAKyhRU6pKfVackRTSA5gEKDmWNZNLWohWByxmOfiLHm5eAfff58wjKq1QaNz0GE_BcUKKosoKtn_USoYLyVlZURfLaj2fQgejRq8bcGfIqTm06j5NOr2NBF-ceeFoMEZD5224b7BIyN5ISPHFu6HdXj6h1FV76rLv-506dgw4s_7Dvhval2IIldf3l-pw8fP281uQ9VB_AFfI7B7</recordid><startdate>201106</startdate><enddate>201106</enddate><creator>Shi, Jia Q.</creator><creator>Liu, Hong X.</creator><creator>Xu, Ying</creator><creator>Liu, Hui</creator><creator>Flamm, Alison</creator><creator>Wang, Zun Y.</creator><general>Wiley Subscription Services, Inc., A Wiley Company</general><general>Wiley</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>201106</creationdate><title>DFT Calculation on polychlorinated phenarsazines: Their gas phase thermodynamic functions and the implications of Cl substituted position</title><author>Shi, Jia Q. ; Liu, Hong X. ; Xu, Ying ; Liu, Hui ; Flamm, Alison ; Wang, Zun Y.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c4071-b260ea6eba849f395aa1d07500f8c692eef792aafeaab2e8bdb3b331db360e553</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><topic>Applied sciences</topic><topic>Chemical engineering</topic><topic>Density functional theory</topic><topic>density functional theory (DFT)</topic><topic>Exact sciences and technology</topic><topic>Heat capacity</topic><topic>Least squares method</topic><topic>Mathematical analysis</topic><topic>polychlorinated phenarsazines</topic><topic>relative stability</topic><topic>Temperature dependence</topic><topic>the number and position of Cl atom substitution (NPCS)</topic><topic>Thermodynamic properties</topic><topic>thermodynamic property</topic><topic>Thermodynamics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Shi, Jia Q.</creatorcontrib><creatorcontrib>Liu, Hong X.</creatorcontrib><creatorcontrib>Xu, Ying</creatorcontrib><creatorcontrib>Liu, Hui</creatorcontrib><creatorcontrib>Flamm, Alison</creatorcontrib><creatorcontrib>Wang, Zun Y.</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Canadian journal of chemical engineering</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Shi, Jia Q.</au><au>Liu, Hong X.</au><au>Xu, Ying</au><au>Liu, Hui</au><au>Flamm, Alison</au><au>Wang, Zun Y.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT Calculation on polychlorinated phenarsazines: Their gas phase thermodynamic functions and the implications of Cl substituted position</atitle><jtitle>Canadian journal of chemical engineering</jtitle><addtitle>Can. J. Chem. Eng</addtitle><date>2011-06</date><risdate>2011</risdate><volume>89</volume><issue>3</issue><spage>442</spage><epage>452</epage><pages>442-452</pages><issn>0008-4034</issn><issn>1939-019X</issn><eissn>1939-019X</eissn><coden>CJCEA7</coden><abstract>The thermodynamic properties of 136 polychlorinated phenarsazines (PCPAZs) have been calculated by density functional theory at the B3LYP/6‐31G* level. Then, isodesmic reactions are designed to calculate ΔfH° and ΔfG° of PCPAZs. The relations of these thermodynamic parameters with the number and position of Cl atom substitution (NPCS) are discussed and a relative stability order of PCPAZs is theoretically proposed according to the relative magnitude of their ΔfG°. In addition, the values of molar heat capacities at constant pressure from 200 to 1000 K for PCPAZs are calculated, and the temperature dependence relations of this parameter are obtained using the least‐squares method.
Les propriétés thermodynamiques de 136 phénarzanines polychlorés (PAZPC) ont été calculées en utilisant la théorie de la densité fonctionnelle au niveau B3LYP/6‐31G*. Ensuite, des réactions isodesmiques ont été conçues pour calculer ΔfH° et ΔfG° des PAZPC. Les liens entre ces paramètres thermodynamiques et le nombre et la position de la substitution de l'atome CI (NPSC) ont été discutés et un indice de stabilité relative des PAZPC a été théoriquement proposé sur la base de l'ampleur relative des ΔfG°. Par ailleurs, les valeurs des capacités thermiques molaires à pression constante, de 200 à 1000 K, ont été calculées pour les PAZPC. Les relations de dépendance de la température pour ce paramètre ont été déterminées en utilisant la méthode des moindres carrés.</abstract><cop>Hoboken</cop><pub>Wiley Subscription Services, Inc., A Wiley Company</pub><doi>10.1002/cjce.20421</doi><tpages>11</tpages></addata></record> |
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| subjects | Applied sciences Chemical engineering Density functional theory density functional theory (DFT) Exact sciences and technology Heat capacity Least squares method Mathematical analysis polychlorinated phenarsazines relative stability Temperature dependence the number and position of Cl atom substitution (NPCS) Thermodynamic properties thermodynamic property Thermodynamics |
| title | DFT Calculation on polychlorinated phenarsazines: Their gas phase thermodynamic functions and the implications of Cl substituted position |
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