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121653

Normal coordinate analysis of the enol form of pentane-2,4-dione and its 2H-isotopomers

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Physical chemistry

Abstract

The harmonic and anharmonic vibrational frequencies of the cis-enol form of pentane-2,4-dione (PD) and its 2H-isotopomers were calculated by density functional theory method (DFT), performed at the B3LYP level. The results of the DFT calculations were subjected to a normal coordinate analysis, giving potential energy distribution (PED) and detailed assignments. Excellent agreement between observed and calculated anharmonic vibrational frequencies was obtained. It is well illustrated that the band frequencies resulted from movements of the enolic ring atoms are considerably coupled with the terminal groups' vibrations.

DOI

10.21608/ejchem.2020.30023.2645

Keywords

Normal coordinate analysis, Density functional theory, pentane-2,4-dione, Potential energy distribution (PED), Deuterated isotopomers, Acetylacetone

Authors

First Name

Hamideh

Last Name

Fakheri

MiddleName

-

Affiliation

Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad and 9133736351, Iran

Email

hamidhfakheri@yahoo.com

City

Mashhad

Orcid

-

First Name

Sayyed Faramarz

Last Name

Tayyari

MiddleName

-

Affiliation

Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad and 9133736351, Iran

Email

sftayyari@yahoo.com

City

Mashhad

Orcid

0000-0001-5741-4448

First Name

Mohammad

Last Name

Momen Heravi

MiddleName

-

Affiliation

Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad and 9133736351, Iran

Email

drmh45@yahoo.com

City

Mashhad

Orcid

-

First Name

Ali

Last Name

Morsali

MiddleName

-

Affiliation

Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad and 9133736351, Iran

Email

alimorsali@yahoo.com

City

-

Orcid

-

Volume

64

Article Issue

2

Related Issue

21013

Issue Date

2021-02-01

Receive Date

2020-05-12

Publish Date

2021-02-01

Page Start

851

Page End

857

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 64_Issue 2_Pages 851-857.pdf

PDF . 348.6kB

Link

https://ejchem.journals.ekb.eg/article_121653.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=121653

Order

26

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

Normal coordinate analysis of the enol form of pentane-2,4-dione and its 2H-isotopomers

Details

Type

Article

Created At

22 Jan 2023