点击次数：

论文类型：期刊论文

发表时间：2014-05-05

发表刊物：SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

收录刊物：SCIE、EI、PubMed、Scopus

卷号：125

页面范围：67-72

ISSN号：1386-1425

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

摘要：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.