EventsThe 27th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-27-16076
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
author-avatarJulio A. Seijas
Citation
HUDA KHANAM, Ruchi singh, jyoti pandey, A density functional theory study of 4-OH aldehydes, in Proceedings of The 27th International Electronic Conference on Synthetic Organic Chemistry, 15 November–30 November 2023, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-27-16076
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A density functional theory study of 4-OH aldehydes

HUDA KHANAM 1
Ruchi singh 2
jyoti pandey 2
1. University of Lucknow, India
2. Babasaheb Bhimrao Ambedkar university, India
Abstract

According to certain theories, aldehydes play a significant role as precursor species in the creation of new atmospheric particles. In the current study, we first optimized the structure of the title compound by using the B3LYP 631-G (d, p) basic set. This compound's electrostatic potential, electrophilicity (

Keywords
aldehydes
NLO
global reactivity
Manuscript
sciforum-082072-clean.pdf
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