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1 January 2006 Ultraviolet Absorption Spectra of Substituted Phenols: A Computational Study
Lei Zhang, Gilles H. Peslherbe, Heidi M. Muchall
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Abstract

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 spectra. While CASSCF excitation energies for the first two transitions either are grossly overestimated or exhibit a weak correlation with experimental data, both TD-DFT and CCSD-EOM perform very well, reproducing the spectral shifts of both the primary band and secondary band observed upon substitution. The conformational dependence of the calculated excitation energies is generally smaller than the shifts caused by substitution.

Lei Zhang, Gilles H. Peslherbe, and Heidi M. Muchall "Ultraviolet Absorption Spectra of Substituted Phenols: A Computational Study," Photochemistry and Photobiology 82(1), 324-331, (1 January 2006). https://doi.org/10.1562/2005-07-08-RA-605
Received: 8 July 2005; Accepted: 9 November 2005; Published: 1 January 2006
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