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412195

Some quantum chemical calculations for succinic hydrazide and its complex with copper chloride salt

Article

Last updated: 25 Feb 2025

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Abstract

The Gaussian 09 calculations set was applied for the calculation of vibrational modes, frequencies, force constant, normal moles and reduced mass. Vibrational analysis is carried out when the first derivatives of energy with respect to displacement of atoms is zero. In order to do that, the geometry used for vibrational analysis must be optimized while in other geometries were not valid. All the vibrations were done for succinic hydrazide and its complex with copper chloride salt.  The calculated energy gap indicating better conduction of the complex than the succinic hydrazide ligand used. It was observed that the different theoretical data proved a little activity of the complex used.

DOI

10.21608/mjcc.2021.412195

Keywords

MEP, Electron density, Energy Gap

Volume

52

Article Issue

2

Related Issue

53864

Issue Date

2021-05-01

Receive Date

2025-02-17

Publish Date

2021-05-01

Page Start

14

Page End

22

Print ISSN

1687-5060

Online ISSN

2974-4938

Link

https://micc.journals.ekb.eg/article_412195.html

Detail API

http://journals.ekb.eg?_action=service&article_code=412195

Order

412,195

Type

Original Article

Type Code

3,440

Publication Type

Journal

Publication Title

Mansoura Journal of Chemistry

Publication Link

https://micc.journals.ekb.eg/

MainTitle

Some quantum chemical calculations for succinic hydrazide and its complex with copper chloride salt

Details

Type

Article

Created At

25 Feb 2025