A density functional theory study of 4-OH aldehydes

Published: 15 November 2023 by MDPI in The 27th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-27-16076

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

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