A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene
Joint Authors
Altarawneh, Mohammednoor
Saraireh, Ibrahim A. M.
Alhawarin, Jibril
Almatarneh, Mansour H.
Source
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-01-09
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Saraireh, Ibrahim A. M.& Altarawneh, Mohammednoor& Alhawarin, Jibril& Almatarneh, Mansour H.. 2019. A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene. Heteroatom Chemistry،Vol. 2019, no. 2019, pp.1-6.
https://search.emarefa.net/detail/BIM-1155664
Modern Language Association (MLA)
Saraireh, Ibrahim A. M.…[et al.]. A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene. Heteroatom Chemistry No. 2019 (2019), pp.1-6.
https://search.emarefa.net/detail/BIM-1155664
American Medical Association (AMA)
Saraireh, Ibrahim A. M.& Altarawneh, Mohammednoor& Alhawarin, Jibril& Almatarneh, Mansour H.. A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene. Heteroatom Chemistry. 2019. Vol. 2019, no. 2019, pp.1-6.
https://search.emarefa.net/detail/BIM-1155664
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1155664