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Indexed by:期刊论文

Date of Publication:2014-05-05

Journal:SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Included Journals:SCIE、EI、PubMed、Scopus

Volume:125

Page Number:67-72

ISSN No.:1386-1425

Key Words:Twisted intramolecular charge transfer; Intermolecular hydrogen bond; Excited state dynamics; Time-dependent density functional theory

Abstract:The excited state hydrogen bonding dynamics and corresponding photophysical processes of fast violet B (FVB) in hydrogen-donating methanol (MeOH) solution are investigated by using time-dependent density functional theory (TDDFT) method. In the FVB molecule, there are -C=O, -N-H groups which could act as hydrogen acceptor and donor. It is demonstrated that both the intramolecular hydrogen bond O center dot center dot center dot H-N in FVB and intermolecular hydrogen bond C=O center dot center dot center dot H-O between FVB and MeOH are formed in the ground state S-0 and strengthened in the excited state S-1. The absorption spectra are obviously red shifted for the hydrogen-bonded complex in comparison with FVB monomer in the low energy range. The theoretical investigation demonstrates that the twisted intramolecular charge transfer takes place in the excited states for both isolated FVB and hydrogen-bonded complex, and the dominant twisting is along N2-C3 bond. The potential energy curve is investigated to understand the photophysics process of FVB and hydrogen-bonded complex. (C) 2014 Elsevier B.V. All rights reserved.