期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 30, 期 16, 页码 2723-2727出版社
WILEY
DOI: 10.1002/jcc.21297
关键词
excited state; hydrogen bonding dynamics; hydrogen bond strengthening; TDDFT; IVR
资金
- National Natural Science Foundation of China [10574039]
- Key Project of Science and Technology Research of Education Ministry, China [206084]
- Project for Outstanding Youths of Henan Province
- Innovation Talents of Institution of Higher Education of Henan Province, China [2006KYCX002]
The geometric structures and infrared (IR) spectra ill the electronically excited state of a novel doubly hydrogen-bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time-dependent density functional theory (TDDFT) method. The geometric structures and IR spectra in both ground state and the S-1 state of this doubly hydrogen-bonded FN-2MeOH complex are calculated using the DFT and TDDFT methods, respectively. Two intermolecular hydrogen bonds are formed between FN and methanol molecules in the doubly hydrogen-bonded FN-2MeOH complex. Moreover, the formation of the second intermolecular hydrogen bond can make the first intermolecular hydrogen bond become slightly weak. Furthermore, it is confirmed that the spectral shoulder at around 1700 cm(-1) observed ill the IR spectra should be assigned as the doubly hydrogen-bonded FN-2MeOH complex from our calculated results. The electronic excited-state hydrogen bonding dynamics is also Studied by monitoring some vibraitonal modes related to the formation of hydrogen bonds in different electronic slates. As a result, both the two intermolecular hydrogen bonds are significantly strengthened in the S-1 state of the doubly hydrogen-bonded FN-2MeOH complex. The hydrogen bond strengthening in the electronically excited state is similar to the previous study oil the singly hydrogen-bonded FN-MeOH complex and play important role on the photophysics of fluorenone in solutions. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2723-2727, 2009
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