期刊
CHEMPHYSCHEM
卷 16, 期 7, 页码 1440-1450出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201402896
关键词
femtosecond transient absorption; charge transfer; density functional calculations; nitrogen heterocycles; solvent effects
资金
- Ministero per l'Universita - e la Ricerca Scientifica e Tecnologica (MIUR
- Rome, Italy) (PRIN Programmi di Ricerca di Interesse Nazionale) [2010M738P]
Three (donor--acceptor)(+) systems with a methyl pyridinium or quinolinium as the electron-deficient group, a dimethyl amino as the electron-donor group, and an ethylene or butadiene group as the spacer have been investigated in a joint spectroscopic and TD-DFT computational study. A negative solvatochromism has been revealed in the absorption spectra, which implies a solution color change, and interpreted by considering the variation in the permanent dipole moment modulus and orientation upon photoexcitation. The fluorescence efficiency decreases upon increasing solvent polarity, in agreement with the excited-state optimized geometries (planar in low-polarity media and twisted in high-polarity media). Femtosecond transient absorption has revealed the occurrence of a fast photoinduced intramolecular charge transfer (ICT) and the molecular factors that determine an efficient ICT. Considering the crucial role of the ICT in tuning the nonlinear optical (NLO) properties, these compounds can be considered promising NLO materials.
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