Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles
The Arrhenius kinetic parameters of dissociation reactions and reactions of CF 3 CH 2 I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C p ), thermal stability index, and the bond dissociation en...
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| Veröffentlicht in: | Journal of molecular modeling 2018-11, Vol.24 (11), p.1-9, Article 315 |
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| container_title | Journal of molecular modeling |
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| creator | Ameer, Shaan Tomar, Monika Jha, Pradip Kumar Gupta, Vinay |
| description | The Arrhenius kinetic parameters of dissociation reactions and reactions of CF
3
CH
2
I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C
p
), thermal stability index, and the bond dissociation energies are also determined for the CF
3
CH
2
I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF
3
CH
2
I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule. |
| doi_str_mv | 10.1007/s00894-018-3847-9 |
| format | Article |
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3
CH
2
I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C
p
), thermal stability index, and the bond dissociation energies are also determined for the CF
3
CH
2
I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF
3
CH
2
I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule.</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-018-3847-9</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Comparative analysis ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; First principles ; Molecular Medicine ; Original Paper ; Theoretical and Computational Chemistry ; Thermal stability ; Thermophysical properties</subject><ispartof>Journal of molecular modeling, 2018-11, Vol.24 (11), p.1-9, Article 315</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2018</rights><rights>Copyright Springer Science & Business Media 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c349t-a77fa401750a6d3214cf942ece06d6d84fecafeb1d09260c2c7df466142ea84b3</citedby><cites>FETCH-LOGICAL-c349t-a77fa401750a6d3214cf942ece06d6d84fecafeb1d09260c2c7df466142ea84b3</cites><orcidid>0000-0002-7823-3619</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-018-3847-9$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-018-3847-9$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,778,782,27911,27912,41475,42544,51306</link.rule.ids></links><search><creatorcontrib>Ameer, Shaan</creatorcontrib><creatorcontrib>Tomar, Monika</creatorcontrib><creatorcontrib>Jha, Pradip Kumar</creatorcontrib><creatorcontrib>Gupta, Vinay</creatorcontrib><title>Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>The Arrhenius kinetic parameters of dissociation reactions and reactions of CF
3
CH
2
I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C
p
), thermal stability index, and the bond dissociation energies are also determined for the CF
3
CH
2
I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF
3
CH
2
I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule.</description><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Comparative analysis</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>First principles</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Theoretical and Computational Chemistry</subject><subject>Thermal stability</subject><subject>Thermophysical properties</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp1kMFKAzEQhoMoWGofwFvAi5fVSTab3RylWFsQetFzSLNJm7LdrZkU6du76wqC4GkO8_0_Mx8htwweGED5iACVEhmwKssrUWbqgkxAiSorgOeXZMIkg4wrAddkhrgHAMYLWXA-IX7VYtjuEg1t6mjaObo1SI87g47WAbGzwaTQtbTzdL7I50u-oqataUhIozN22CH9DGlHl9-L9ZJuztSHiIkeY2htODYOb8iVNw262c-ckvfF89t8mb2uX1bzp9fM5kKlzJSlNwJYWYCRdc6ZsF4J7qwDWcu6Et5Z492G1aC4BMttWXshJesZU4lNPiX3Y-8xdh8nh0kfAlrXNKZ13Qk1Z5wXiuUAPXr3B913p9j21w0UkyLnwHqKjZSNHWJ0XvdPHUw8awZ6kK9H-bqXrwf5WvUZPmZwELB18bf5_9AXtpWFfg</recordid><startdate>20181101</startdate><enddate>20181101</enddate><creator>Ameer, Shaan</creator><creator>Tomar, Monika</creator><creator>Jha, Pradip Kumar</creator><creator>Gupta, Vinay</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-7823-3619</orcidid></search><sort><creationdate>20181101</creationdate><title>Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles</title><author>Ameer, Shaan ; Tomar, Monika ; Jha, Pradip Kumar ; Gupta, Vinay</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c349t-a77fa401750a6d3214cf942ece06d6d84fecafeb1d09260c2c7df466142ea84b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Comparative analysis</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>First principles</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Theoretical and Computational Chemistry</topic><topic>Thermal stability</topic><topic>Thermophysical properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ameer, Shaan</creatorcontrib><creatorcontrib>Tomar, Monika</creatorcontrib><creatorcontrib>Jha, Pradip Kumar</creatorcontrib><creatorcontrib>Gupta, Vinay</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ameer, Shaan</au><au>Tomar, Monika</au><au>Jha, Pradip Kumar</au><au>Gupta, Vinay</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2018-11-01</date><risdate>2018</risdate><volume>24</volume><issue>11</issue><spage>1</spage><epage>9</epage><pages>1-9</pages><artnum>315</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The Arrhenius kinetic parameters of dissociation reactions and reactions of CF
3
CH
2
I with radicals like H, O, and OH are determined using highly accurate first principles calculations. Thermophysical properties like molar heat capacity (C
p
), thermal stability index, and the bond dissociation energies are also determined for the CF
3
CH
2
I molecule under the PBE/DNP formalism. Since, there are no theoretical study or experimental investigation reports available regarding the dissociation reactions of CF
3
CH
2
I and reactions of this molecule with the H and OH radical, a parallel comparative analysis is done with similar iodoalkanes to ascertain the precision of the results obtained. The atmospheric lifetime of 0.54 years is obtained for this molecule.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-018-3847-9</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0002-7823-3619</orcidid></addata></record> |
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| source | Springer Nature - Complete Springer Journals |
| subjects | Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Comparative analysis Computer Appl. in Life Sciences Computer Applications in Chemistry First principles Molecular Medicine Original Paper Theoretical and Computational Chemistry Thermal stability Thermophysical properties |
| title | Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles |
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