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SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect

Paper ID Volume ID Publish Year Pages File Format Full-Text
29265 44143 2007 6 PDF Available
Title
SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect
Abstract

The excited states of a flavin-related compound, lumiflavin, were studied by the symmetry-adapted cluster (SAC)-configuration interaction (CI) method. The absorption peaks observed in the experimental spectrum were theoretically assigned. Transition energy of some low-lying n–π* states were obtained. The energy minimum structures of the first singlet and triplet excited states were calculated by the SAC-CI method. The structural changes upon excitation were at most 0.05 Å. The solvation effect on the absorption energy in aqueous solution was investigated using polarizable continuum model (PCM) and by including water molecules into the computational model. The solvatochromic shift of the second peak (31A′ state) originates from both microscopic (hydrogen bonding) and macroscopic (electronic polarization of solvent) solvation effects.

Keywords
SAC-CI method, symmetry-adapted cluster-configuration method; PCM, polarizable continuum model; CIS, configuration interaction-singles; TDDFT, time-dependent density functional theory; MR-CI, multi-reference CI; CASPT2, complete active space self-consiste
First Page Preview
SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect
Publisher
Database: Elsevier - ScienceDirect
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 189, Issues 2–3, 25 June 2007, Pages 205–210
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering