A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene
This contribution sets out to compute thermochemical and geometrical parameters of the complete series of chlorinated isomers of thiophene based on the accurate chemistry model of CBS-QB3. Herein, we compute standard entropies, standard enthalpies of formation, standard Gibbs free energies of format...
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| Format: | Article |
| Language: | English |
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Wiley
2019-01-01
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| Series: | Heteroatom Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2019/7680264 |
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| author | Ibrahim A. M. Saraireh Mohammednoor Altarawneh Jibril Alhawarin Mansour H. Almatarneh |
| author_facet | Ibrahim A. M. Saraireh Mohammednoor Altarawneh Jibril Alhawarin Mansour H. Almatarneh |
| author_sort | Ibrahim A. M. Saraireh |
| collection | DOAJ |
| description | This contribution sets out to compute thermochemical and geometrical parameters of the complete series of chlorinated isomers of thiophene based on the accurate chemistry model of CBS-QB3. Herein, we compute standard entropies, standard enthalpies of formation, standard Gibbs free energies of formation, and heat capacities. Our calculated enthalpy values agree with available limited experimental values. The DFT-based reactivity descriptors were used to elucidate the site selectivity for the chlorination sequence of thiophene. The relative preference for chlorination was found to be in accord with the thermodynamic stability trends inferred based on the H scale. Calculated Fukui indices predict a chlorination sequence to ensue as follows: 2-chloro → 2,5-dichloro → 2,3,5-trichloro → 2,3,4,5-tetrachlorothiophene. |
| format | Article |
| id | doaj-art-ea69b2369f784521bf4fa7784015debc |
| institution | Kabale University |
| issn | 1042-7163 1098-1071 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Heteroatom Chemistry |
| spelling | doaj-art-ea69b2369f784521bf4fa7784015debc2025-02-03T00:59:22ZengWileyHeteroatom Chemistry1042-71631098-10712019-01-01201910.1155/2019/76802647680264A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of ThiopheneIbrahim A. M. Saraireh0Mohammednoor Altarawneh1Jibril Alhawarin2Mansour H. Almatarneh3Department of Chemistry, Al-Hussein Bin Talal University, Ma’an, JordanDepartment of Chemical Engineering, Al-Hussein Bin Talal University, Ma’an, JordanDepartment of Chemistry, Al-Hussein Bin Talal University, Ma’an, JordanDepartment of Chemistry, University of Jordan, Amman 11942, JordanThis contribution sets out to compute thermochemical and geometrical parameters of the complete series of chlorinated isomers of thiophene based on the accurate chemistry model of CBS-QB3. Herein, we compute standard entropies, standard enthalpies of formation, standard Gibbs free energies of formation, and heat capacities. Our calculated enthalpy values agree with available limited experimental values. The DFT-based reactivity descriptors were used to elucidate the site selectivity for the chlorination sequence of thiophene. The relative preference for chlorination was found to be in accord with the thermodynamic stability trends inferred based on the H scale. Calculated Fukui indices predict a chlorination sequence to ensue as follows: 2-chloro → 2,5-dichloro → 2,3,5-trichloro → 2,3,4,5-tetrachlorothiophene.http://dx.doi.org/10.1155/2019/7680264 |
| spellingShingle | Ibrahim A. M. Saraireh Mohammednoor Altarawneh Jibril Alhawarin Mansour H. Almatarneh A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene Heteroatom Chemistry |
| title | A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene |
| title_full | A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene |
| title_fullStr | A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene |
| title_full_unstemmed | A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene |
| title_short | A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene |
| title_sort | thermochemical parameters and theoretical study of the chlorinated compounds of thiophene |
| url | http://dx.doi.org/10.1155/2019/7680264 |
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