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178844

Synthesis, Crystal structure, DFT calculations and Antimicrobial activity of 4-(4-Fluoro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

Article

Last updated: 22 Jan 2023

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-

Tags

Organic chemistry

Abstract

The title compound was synthesized and confirmed by FT-IR, 1H, 13C NMR analysis. The molecular structure of the compound was precisely determined by Single Crystal X-ray Diffraction (SC-XRD) analysis. The crystallized compound shows P21/C & monoclinic crystal system with cell parameters a = 9.7768 (5), b = 7.4005(3) and c = 24.8099 (12), β=93.734(2)°.The structural and electronic properties of the compound were carried out by Density Functional Theory (DFT) calculations. The compound exhibited H-bonding between N1-H1A-----O1 with bond distance 2.98(7) A°).The energy gap Egap 4.53eV and Egap= 4.34eV for crystal and DFT method respectively. The molecular orbitals energies were studied through Highest Unoccupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) analysis. The softness and hardness of the molecule was studied through Global Chemical Reactivity Descriptors (GCRD). The electrophilic and nucleophilic characters were studied through Molecular Electrostatic Potential (MEP) studies. The anti-microbial studies were carried out by in-vitro method against 6 microorganisms.

DOI

10.21608/ejchem.2021.74007.3667

Keywords

1,4 Dihydro pyridine, Ethyl acetoacetate, crystal structure, MEP, DFT calculations

Authors

First Name

D.

Last Name

Parthasarathi

MiddleName

-

Affiliation

Post Graduate and Research Department of Chemistry, Jamal Mohamed College, (Autonomous), Affiliated to Bharathidasan University, Tiruchirappalli, Tamilnadu,620 020, India

Email

parthasarathi408@gmail.com

City

TRICHY

Orcid

0000000199338244

First Name

M. SYED

Last Name

PADUSHA

MiddleName

ALI

Affiliation

Post Graduate and Research Department of Chemistry, Jamal Mohamed College, Bharathidasan University, Tiruchirappalli, Tamilnadu,620 020, India

Email

sp@jmc.edu

City

TIRUCHIRAPPALLI

Orcid

0000000184884103

First Name

S.

Last Name

Suganya

MiddleName

-

Affiliation

Laboratory of X-Ray Crystallography and Computational Molecular biology, Department of Physics, Periyar University, Salem-636 01, India

Email

convey2sugan@gmail.com

City

Salem

Orcid

-

First Name

P.

Last Name

Kumaradhas

MiddleName

-

Affiliation

Laboratory of X-Ray Crystallography and Computational Molecular biology, Department of Physics, Periyar University, Salem-636 01, India

Email

kumaradhas@yahoo.com

City

Salem

Orcid

-

First Name

Fares

Last Name

M Howari

MiddleName

-

Affiliation

College of Natural and Health Sciences, Zayed University, Abudhabi, P.O. 144534, United Arab Emirates

Email

fares.howari@zu.ac.ae

City

Abudhabi

Orcid

-

First Name

Yousef

Last Name

Nazzal

MiddleName

-

Affiliation

College of Natural and Health Sciences, Zayed University, Abudhabi, P.O. 144534, United Arab Emirates

Email

yousef.nazzal@zu.ac.ae

City

Abudhabi

Orcid

-

First Name

Cijo

Last Name

Madathil Xavier

MiddleName

-

Affiliation

College of Natural and Health Sciences, Zayed University, Abudhabi, P.O. 144534, United Arab Emirates

Email

cijo.xavier@zu.ac.ae

City

-

Orcid

-

First Name

A.

Last Name

Meera Moydeen

MiddleName

-

Affiliation

Department of Chemistry, College of Science, King Saud University, Riyadh 11451, Saudi Arabia

Email

meeranis@yahoo.co.in

City

Riyadh

Orcid

-

First Name

Ayyiliath

Last Name

M. Sajith

MiddleName

-

Affiliation

Ortin laboratories Pvt.Ltd, Malkapur Village, Choutuppal Mandal, Hyderabad, Telengana-508252, India

Email

sajith.chem@gmail.com

City

Hyderabad

Orcid

0000-0001-9219-0080

Volume

64

Article Issue

8

Related Issue

26586

Issue Date

2021-08-01

Receive Date

2021-04-27

Publish Date

2021-08-01

Page Start

4,583

Page End

4,590

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 64_Issue 8_Pages 4583-4590.pdf

PDF . 471.9kB

Link

https://ejchem.journals.ekb.eg/article_178844.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=178844

Order

55

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