A Thermochemical Parameters and Theoretical Study of the Chlorinated Compounds of Thiophene

المؤلفون المشاركون

Altarawneh, Mohammednoor
Saraireh, Ibrahim A. M.
Alhawarin, Jibril
Almatarneh, Mansour H.

المصدر

Heteroatom Chemistry

العدد

المجلد 2019، العدد 2019 (31 ديسمبر/كانون الأول 2019)، ص ص. 1-6، 6ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2019-01-09

دولة النشر

مصر

عدد الصفحات

6

التخصصات الرئيسية

الكيمياء

الملخص 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.

نمط استشهاد جمعية علماء النفس الأمريكية (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

نمط استشهاد الجمعية الأمريكية للغات الحديثة (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

نمط استشهاد الجمعية الطبية الأمريكية (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

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-1155664