Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations-Reference-Cited by-同舟云学术

Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations

Published:2020-10-12 Issue:0 Volume:0 Page:
ISSN:2365-659X
Container-title:Physical Sciences Reviews
language:en
Short-container-title:

Author:

Parlak Cemal¹^ORCID,Atan Berna Sümeyra²,Rhyman Lydia³⁴,Ramasami Ponnadurai³⁴

Affiliation:

1. Department of Physics , Science Faculty, Ege University , Izmir , Turkey

2. Graduate School of Natural and Applied Sciences , Kutahya Dumlupınar University , Kütahya , Turkey

3. Computational Chemistry Group, Department of Chemistry , Faculty of Science, University of Mauritius , Réduit 80837 , Mauritius

4. Department of Applied Chemistry , University of Johannesburg, Doornfontein Campus , Johannesburg 2028 , South Africa

Abstract

Abstract Conformers of 3-halogenobenzaldehydes (3HB, halogen atom: F [3FB], Cl [3CB] and Br [3BB]) in the gas phase and solutions were studied using density functional theory (DFT) and time dependent density functional theory (TDDFT), B3LYP functional and MP2 method with 6–311+G(3df,p) and aug-cc-pVDZ basis sets. The present study aims to investigate the halogen and medium effects on the conformational stability, structural parameter, dipole moment, carbonyl stretching frequency, frontier molecular orbitals, band gap, absorption band and density of states. Carbonyl stretching frequencies were evaluated with some solvent models. All results will be useful for further analysis of halogen-substituted benzaldehydes.

Publisher

Walter de Gruyter GmbH

Subject

General Physics and Astronomy,General Materials Science,General Chemistry

Link

https://www.degruyter.com/document/doi/10.1515/psr-2019-0140/pdf

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