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287506

Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Material science

Abstract

In this study, new pyrazole and pyridine derivatives bearing thiophene moieties have been prepared by condensing 1-(4-hydroxyphenyl)-3-(thiophen-2-yl)prop-2-en-1-one 1 with different nitrogen and carbon nucleophiles such as hydrazine, guanidine hydrochloride afforded compounds 2,3. Reaction of hydrazine derivative 2 with carbone electrophile such as benzyl chloride, chloroacetic acid and chloroacetyl chloride gave the corresponding pyrazol derivatives 4-6. condensation of pyrimidine derivative 3 with cyclohexanone and dichlorobenzaldehyde gave shiff`s base 7, 8. Elemental and spectroscopic evidence characterized all the newly synthesized compounds. The molecular electronic structures have been studied and computed with density function theory framework (DFT). We studied the electrophilicity of these compounds to determine the most active compound, which was compound 5.

DOI

10.21608/ejchem.2023.189866.7517

Keywords

pyrazole, Pyrimidine, DFT, THIOPHENE

Authors

First Name

samia

Last Name

Al-Montaser

MiddleName

M.

Affiliation

Chemistry Department Faculty of Science Ain Shams University Abbasiya,Cairo,11566, Egypt

Email

samiamosaad_p@sci.asu.edu.eg

City

-

Orcid

-

First Name

Abeer

Last Name

El-Naggar

MiddleName

M.

Affiliation

Department of Chemistry, Faculty of Science, Ain Shams University, Abbassiya 11566, Cairo, Egypt

Email

elsayedam@sci.asu.edu.eg

City

-

Orcid

-

First Name

nour el-din

Last Name

ahmed

MiddleName

-

Affiliation

Ain shams university, faculty of science

Email

nourel-dinahmed@sci.asu.edu.eg

City

-

Orcid

0000-0001-6680-4448

First Name

Ali

Last Name

Khalil

MiddleName

-

Affiliation

Chemistry Department Faculty of Science Ain Shams University Abbasiya,Cairo,11566, Egypt

Email

alikhalil@sci.asu.edu.eg

City

-

Orcid

-

First Name

Eslam

Last Name

Abbas

MiddleName

M.

Affiliation

Department of Chemiatry, faculty of science, ain shams University, Cairo, Egypt

Email

eslammorad@sci.asu.edu.eg

City

-

Orcid

-

Volume

66

Article Issue

11

Related Issue

43443

Issue Date

2023-11-01

Receive Date

2023-01-26

Publish Date

2023-11-01

Page Start

611

Page End

619

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 66_Issue 11_Pages 611-619.pdf

PDF . 795.4kB

Link

https://ejchem.journals.ekb.eg/article_287506.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=287506

Order

287,506

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

Synthesis, DFT Calculations and Spectral Characterization of Novel pyrimidine and pyrazoline Derivatives

Details

Type

Article

Created At

30 Dec 2024