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Ultraviolet absorption spectra of substituted phenols: a computational study

Author(s): Lei Zhang

Vertical excitation energies for electronic transitions from the ground state to the first two excited states of phenol, mono- and disubstituted methoxyphenols and methyl-substituted phenols have been characterized with the Time-Dependent Density Functional...

Article GUID: 16313201


Title:Ultraviolet absorption spectra of substituted phenols: a computational study
Authors:Lei Zhang
Link:https://pubmed.ncbi.nlm.nih.gov/16313201/
DOI:10.1562/2005-07-08-RA-605
Category:
PMID:16313201
Dept Affiliation: CHEMBIOCHEM
1 Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, Montréal, Canada H4B 1R6.

Description:

Vertical excitation energies for electronic transitions from the ground state to the first two excited states of phenol, mono- and disubstituted methoxyphenols and methyl-substituted phenols have been characterized with the Time-Dependent Density Functional Theory (TD-DFT), the Complete Active Space Self-Consistent Field method (CASSCF) and the Coupled Cluster with Single and Double Excitations Equation-of-Motion approach (CCSD-EOM) to simulate and interpret experimental ultraviolet absorption...