A thermochemical parameters and theoretical study of the chlorinated compounds of thiophene

I.A.M. Saraireh; M. Altarawneh; J. Alhawarin; M.H. Almatarneh

doi:10.1155/2019/7680264

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A thermochemical parameters and theoretical study of the chlorinated compounds of thiophene

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A thermochemical parameters and theoretical study of the chlorinated compounds of thiophene

I.A.M. Saraireh, M. Altarawneh, J. Alhawarin and M.H. Almatarneh

Heteroatom Chemistry, Vol.2019, pp.1-6

2019

DOI: https://doi.org/10.1155/2019/7680264

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Abstract

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.

Details

Title: A thermochemical parameters and theoretical study of the chlorinated compounds of thiophene
Authors/Creators: I.A.M. Saraireh (Author/Creator) - Al-Hussein Bin Talal University
M. Altarawneh (Author/Creator) - Al-Hussein Bin Talal University
J. Alhawarin (Author/Creator)
M.H. Almatarneh (Author/Creator) - University of Jordan
Publication Details: Heteroatom Chemistry, Vol.2019, pp.1-6
Publisher: Hindawi Publishing
Identifiers: 991005541096007891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
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Web Of Science research areas: Chemistry, Multidisciplinary
ESI research areas: Chemistry