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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... |