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33107

Modeling The Effect of Functional Groups on The Electronic Properties of Benzene; Pyridine and Pyrimidine

Article

Last updated: 22 Jan 2023

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Subjects

-

Tags

Organic chemistry

Abstract

Molecular modeling at B3LYP/6-31G (d, p) level is utilized to studying the effect of some functional groups on the electronic properties of aromatic compounds such as benzene and heterocyclic aromatic compounds as pyridine and pyrimidine. Proposed compounds are conducted to study the effect of functional groups such as CHO, OH, Br, CH3 and NH2. Results are discussed in terms, the total dipole moment TDM and band gap energy ΔE are calculated for all structures. Also, electrostatic potentials ESPs are calculated for all model molecules as contour which obtained that there is a change in the negativity and hence in the reactivity of studied models. Furthermore, bond length and bond angle are also calculated. Functional groups show the ability to change the electronic properties of the studied organic structures.

DOI

10.21608/ejchem.2019.12903.1807

Keywords

Benzene, Pyridine, Pyrimidine, B3LYP/6-31G (d, p) and ESP

Authors

First Name

Shimaa G.

Last Name

El Gabaly

MiddleName

-

Affiliation

Cairo Higher Institute for Engineering, Computer Science and Management

Email

-

City

-

Orcid

-

First Name

Gehan M.

Last Name

Youssif

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, Cairo, Egypt.

Email

-

City

-

Orcid

-

First Name

Ahmed M.

Last Name

Bayoumy

MiddleName

-

Affiliation

Physics Department, Biophysics Branch, Faculty of Science, Ain Shams University, 11566, Cairo, Egypt

Email

-

City

-

Orcid

-

First Name

Hend

Last Name

Ezzat

MiddleName

-

Affiliation

National Research Institute of Astronomy and Geophysics (NRIAG), Helwan, Cairo, Egypt

Email

hend_ahmed16@yahoo.com

City

-

Orcid

-

First Name

Hanan

Last Name

Elhaes

MiddleName

-

Affiliation

Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, Cairo, Egypt.

Email

medahmed@yahoo.com

City

-

Orcid

-

First Name

Ahmed

Last Name

Refaat

MiddleName

-

Affiliation

Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt

Email

ahmed_refaat21@yahoo.com

City

-

Orcid

0000-0002-2369-9315

First Name

Medhat

Last Name

Ibrahim

MiddleName

-

Affiliation

Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622, Dokki, Giza, Egypt

Email

medahmed6@yahoo.com

City

-

Orcid

0000-0002-9698-0837

Volume

62

Article Issue

The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019

Related Issue

5620

Issue Date

2019-07-01

Receive Date

2019-02-28

Publish Date

2019-07-01

Page Start

1

Page End

11

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 62_Issue The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019_Pages 1-11.pdf

PDF . 2.2MB

Link

https://ejchem.journals.ekb.eg/article_33107.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=33107

Order

2

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

-

Details

Type

Article

Created At

22 Jan 2023