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275520

Raman and Infrared Spectral Analysis, Normal Coordinate Analysis, DFT calculations of Novel Schiff Base Containing di-imine moieties

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Analytical chemistry

Abstract

The Raman (3500−100 cm-1) and mid-infrared (4000−400 cm-1) spectra in addition to the 1H NMR chemical shifts (δ, ppm) of ((N1Z, N4E)-N1, N4-bis (4 (dimethylamino) benzylidene) butane 1,4-diamine) Schiff base (Molecular formula, C22H30N4) has been recorded. Moreover, we have carried out full geometry optimization followed by frequency calculations using the DFT-B3LYP method employing 6-31+G(d) basis set to include the polarization and diffusion functions. The Raman activities and infra intensities favor a slightly distorted symmetric molecule with an inversion center. Aided by the calculated wavenumbers assembled with Raman and infrared spectral observations, we have provided complete/reliable vibrational assignments for all fundamentals with the exception of those anticipated below 100 and 400 cm-1, respectively, this is true regardless of whether or not any fundamentals were found either overlapped or coincident. Analyses of normal coordinates provide support for the prevailing spectral interpretations, that were based on the computed atomic displacements in x, y and z Cartesian coordinate (ADCC) from B3LYP/6-31+G(d). All results are reported herein and compared with similar molecules whenever appropriate.

DOI

10.21608/ejchem.2022.172441.7143

Keywords

Schiff base, Infrared, Raman, Vibrational Assignment and DFT

Authors

First Name

Ahmed

Last Name

Nasser

MiddleName

-

Affiliation

The Higher Institute of Engineering, New Elmarg, El‑Qalyubia, Egypt., Egyptian Petroleum Research Institute, Nasr City 11727, Cairo, Egypt.

Email

ahmednasser1992@outlook.com

City

-

Orcid

-

First Name

M. A.

Last Name

Migahed

MiddleName

-

Affiliation

Egyptian Petroleum Research Institute, Nasr City 11727, Cairo, Egypt.

Email

mohamedatiyya707@hotmail.com

City

Naser City, Cairo

Orcid

-

First Name

N. M.

Last Name

EL Basiony

MiddleName

-

Affiliation

Egyptian Petroleum Research Institute, Nasr City 11727, Cairo, Egypt., School of Chemical Engineering, Sungkyunkwan University, Suwon 16419, Republic of Korea.

Email

n.elbasiony56@gmail.com

City

-

Orcid

-

First Name

H. M.

Last Name

Abd-El-Bary

MiddleName

-

Affiliation

Department of Chemistry, Faculty of Science (Men's Campus), Al-Azhar University, Cairo, Egypt.

Email

hassanmabdelbary@azhar.edu.eg

City

-

Orcid

-

First Name

Tarek

Last Name

Mohamed

MiddleName

A.

Affiliation

Department of Chemistry, Faculty of Science (Men's Campus), Al-Azhar University, Cairo, Egypt.

Email

tarek_ama@azhar.edu.eg

City

-

Orcid

0000-0002-7570-4411

Volume

66

Article Issue

9

Related Issue

43167

Issue Date

2023-09-01

Receive Date

2022-11-02

Publish Date

2023-09-01

Page Start

271

Page End

291

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_275520.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=275520

Order

275,520

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

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

MainTitle

Raman and Infrared Spectral Analysis, Normal Coordinate Analysis, DFT calculations of Novel Schiff Base Containing di-imine moieties

Details

Type

Article

Created At

30 Dec 2024