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236996

Computational Studies on the Thermodynamic and Kinetic Parameters of Unimolecular and Bimolecular Dissociation of Propylene Glycol Ethyl Ether in Binary 1-Butanol and Isobutanol S

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Physical chemistry

Abstract

This study includes a theoretical investigation of Thermodynamic and kinetics of the unimolecular and bimolecular dissociation reaction of Propylene Glycol Ethyl Ether in the gaseous phase. A B3LYP functional with 6-31G(d) basis set was used to optimize all geometries of the stationary points. Potential-energy surface for various channels for the reaction of PGEE was studied at APFD/6-31G(d) and ωB97XD/6-31G(d) levels of theory. The kinetic and thermodynamic parameters for nineteen reaction pathways are investigated. Most of the unimolecular dissociation mechanisms occur in a concerted transition state step endothermically. Our calculations proved that energy barriers for ethanol and acetone formation is the best reaction route with an activation barrier of 279 kJ mol-1 at APFD/6-31G(d) level of theory. The PGEE bimolecular reaction with 1-butanol, the pathway which produces H2 and butanal is more plausible to take place with a lower activation energy of 225 kJ mol-1 at ωB97XD/6-31G(d) level of theory.

DOI

10.21608/ejchem.2022.121471.5448

Keywords

binary mixtures, Carbene, dissociation, 2-Methyloxirane, PGEE

Authors

First Name

Rima

Last Name

Al Omari

MiddleName

H.

Affiliation

Pharmacological and Diagnostic Research Center (PDRC), Department of Pharmaceutical Sciences, Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan

Email

r.alomari@ammanu.edu.jo

City

Amman

Orcid

0000-0002-4661-656X

First Name

Khaldun

Last Name

Al Azzam

MiddleName

M.

Affiliation

Pharmacological and Diagnostic Research Center (PDRC), Department of Pharmaceutical Sciences, Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan

Email

azzamkha@yahoo.com

City

Amman

Orcid

0000-0003-4097-6991

First Name

Mansour

Last Name

Almatarneh

MiddleName

H.

Affiliation

Department of Chemistry, University of Jordan, Amman 11942, Jordan. Department of Chemistry, Memorial University, St. John’s, NL, A1B 3X7, Canada

Email

m.almatarneh@ju.edu.jo

City

Amman

Orcid

-

First Name

Asma

Last Name

Ghazzya

MiddleName

M.

Affiliation

Pharmacological and Diagnostic Research Centre (PDRC), Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan.

Email

a.alghazzy@ammanu.edu.jo

City

Amman

Orcid

-

First Name

Ahmad

Last Name

Ahmad

MiddleName

A.

Affiliation

Department of Applied Physics, Faculty of Science and Arts, Jordan University of Science and Technology, Irbid-22110, Jordan.

Email

sema@just.edu.jo

City

Irbid

Orcid

-

First Name

Asmaa

Last Name

Alnajajrahb

MiddleName

Y.

Affiliation

Department of Chemistry, University of Jordan, Amman 11942, Jordan.

Email

asmaazead3@gmail.com

City

Amman

Orcid

-

First Name

Naeem

Last Name

Shalan

MiddleName

M.

Affiliation

Pharmacological and Diagnostic Research Centre (PDRC), Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan.

Email

nshaalan@ammanu.edu.jo

City

AMMAN

Orcid

-

First Name

Nida

Last Name

Karameh

MiddleName

O.

Affiliation

Pharmacological and Diagnostic Research Centre (PDRC), Faculty of Pharmacy, Al-Ahliyya Amman University, Amman 19328, Jordan.

Email

n.karameh@ammanu.edu.jo

City

AMMAN

Orcid

-

First Name

Lyazzat

Last Name

Bekbayeva

MiddleName

-

Affiliation

Asfendiyarov Kazakh National Medical University, Department of Engineering disciplines, 88 Tole bi St., Almaty, Kazakhstan

Email

lyazzat_bk2019@mail.ru

City

Almaty

Orcid

0000-0002-0804-1259

First Name

El-Sayed

Last Name

Negim

MiddleName

Moussa

Affiliation

School of Petroleum Engineering, Satbayev University, 22 Satpayev Street, 050013 Almaty, Kazakhstan

Email

elashmawi5@yahoo.com

City

Almaty

Orcid

0000-0002-4370-8995

Volume

66

Article Issue

1

Related Issue

38521

Issue Date

2023-01-01

Receive Date

2022-02-12

Publish Date

2023-01-01

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_236996.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=236996

Order

236,996

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Computational Studies on the Thermodynamic and Kinetic Parameters of Unimolecular and Bimolecular Dissociation of Propylene Glycol Ethyl Ether in Binary 1-Butanol and Isobutanol Solvent Mixtures

Details

Type

Article

Created At

22 Jan 2023