Events The 27th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session S5. Computational Chemistry of the event The 27th International Electronic Conference on Synthetic Organic Chemistry

Published date

15 Nov, 2023

Academic Editor

Julio A. Seijas

Citation

Ruchi Singh, Huda Khanam, Jyoti Pandey, Optimization, First order hyper-polarizibility studies of o, m and p-Chloro Benzaldehydes by using DFT studies., in Proceedings of The 27th International Electronic Conference on Synthetic Organic Chemistry, 15 November–30 November 2023, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-27-16072

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Optimization, First order hyper-polarizibility studies of o, m and p-Chloro Benzaldehydes by using DFT studies.

Ruchi Singh ¹

Huda Khanam ²

Jyoti Pandey ¹

1. Department of Chemistry, Babasaheb Bhimrao Ambedkar University, Lucknow, India

2. Department of Chemistry, Babasaheb Bhimrao Ambedkar University, Lucknow., India

Abstract

This paper is covered up with the comparative studies of ortho, meta and para substituted benzaldehyde using computational chemistry. We have first optimized the structures of titled chloro benzaldehyde by using Gaussian 09 software with the B3LYP/631-G (d,p) basis set. The titled compound's polarizability and hyper-polarizability values have been computed, along with an examination of its non-linear optical characteristics. The titled molecule's total initial static hyper-polarizability as determined by DFT may be a topic for future NLO content that is appealing.

Keywords

benzaldehyde

DFT

hyper-polarizability

optimization

Manuscript

sciforum-082082.pdf

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