Individual scale factor approach for the vibrational circular dichroism similarity-guided spectral and conformational analysis of perezone and dihydroperezone

Autor:	Marcelo A. Muñoz, Eleuterio Burgueño‐Tapia, Pedro Joseph‐Nathan
Rok vydání:	2022
Předmět:	Pharmacology Models Molecular Circular Dichroism Organic Chemistry Drug Discovery Molecular Conformation Stereoisomerism Spectroscopy Catalysis Analytical Chemistry
Zdroj:	ChiralityREFERENCES. 35(1)
ISSN:	1520-636X
Popis:	Evaluation of DFT calculated vibrational parameters for the IR and VCD spectra similarity of perezone (1) and dihydroperezone (2) was undertaken. Conformational sets were obtained using different search engines, and the parameters needed for spectra prediction were obtained using several combinations of commonly employed functionals and basis sets, and then weighted spectra were generated and compared with observed traces to provide infrared similarity (S
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::82fb35042f8df5f140d542d751c5700f https://pubmed.ncbi.nlm.nih.gov/36398355 Zobrazit plný text záznamu Plný text