Monomethoxy Isomers of Psoralen - DFT Treatment-Reference-Cited by-同舟云学术

Monomethoxy Isomers of Psoralen - DFT Treatment

Published:2022-07-15 Issue: Volume: Page:175-192
ISSN:2581-9003
Container-title:Earthline Journal of Chemical Sciences
language:en
Short-container-title:EJCS

Author:

Türker Lemi¹

Affiliation:

1. Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey

Abstract

The present study considers psoralen isomers having a methoxy substituent at different positions of the psoralen backbone. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the isomers of concern including bergapten and xanthotoxin. Also local aromaticities of the benzenoid and furanoid rings have been obtained by calculating the nucleolus independent chemical shift values.

Publisher

Earthline Publishers

Subject

General Medicine

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