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Theoretical interpretations of electronic and fluorescence spectra of new 2(1H)-pyridone derivatives in solution and solid state


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Title: Theoretical interpretations of electronic and fluorescence spectra of new 2(1H)-pyridone derivatives in solution and solid state
Authors: Shigemitsu, Yasuhiro / Hagimori, Masayori / Mizuyama, Naoko / Wang, Bo-Cheng / Tominaga, Yoshinori
Issue Date: Dec-2013
Publisher: Elsevier BV
Citation: Dyes and Pigments, 99(3), pp.940-949; 2013
Abstract: A combined experimental and computational study was performed for the spectroscopic properties of novel 2(1H)-pyridones. The compounds were found to be virtually non-fluorescence in solution while modestly fluorescent in solid state. The solvent effects on the UV-vis and fluorescence maxima were estimated by means of a series of ab-initio quantum chemical calculations in conjunction with Polarizable Continuum Model (PCM) method. Influence of structural displacements and intermolecular interactions in crystalline state were examined in details on the spectra of two representative compounds by using Fragment Molecular Orbital (FMO) scheme. The FMO pair interaction analysis of the spectra indicate that (1) intermolecular hydrogen bonds provoke bathochromic shifts (2) electrostatic interactions induce hypsochromic shifts (3) crystal packing effects induce hypsochromic shifts in total from the maxima in vacuo.
Keywords: 2(1H)-pyridones / Electronic spectra / FMO-TDDFT / Fragment molecular orbital methods / Quantum chemical calculations / Solid-state fluorescence
URI: http://hdl.handle.net/10069/33908
ISSN: 01437208
DOI: 10.1016/j.dyepig.2013.07.024
Rights: © 2013 Elsevier Ltd. All rights reserved. / NOTICE: this is the author’s version of a work that was accepted for publication in Dyes and Pigments. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Dyes and Pigments, 99, 3(2013)
Type: Journal Article
Text Version: author
Appears in Collections:Articles in academic journal

Citable URI : http://hdl.handle.net/10069/33908

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