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Ultraviolet photoelectron and absorption spectra of substituted phenols
Author(s) -
LaFemina John P.
Publication year - 1989
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360504
Subject(s) - cndo/2 , ultraviolet , valence (chemistry) , chemistry , spectral line , ultraviolet photoelectron spectroscopy , molecule , absorption spectroscopy , photoemission spectroscopy , phenols , photochemistry , absorption (acoustics) , analytical chemistry (journal) , electronic structure , computational chemistry , materials science , organic chemistry , optoelectronics , optics , physics , astronomy , composite material
The spectroscopically parametrized CNDO/S3 model is used to provide a quantitative description of the valence electron photoemission and ultraviolet absorption spectra of a series of substituted phenols and anisoles. The CNDO/S3 density of valence states was used to determine the molecular conformation of these molecules via analysis of gas‐phase photoemission spectra. These conformations, in turn, were used to quantitatively determine the ultraviolet absorption spectra.