Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d3-4-phenylethynylcarbostyril
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- 作者：Deborah L. Casher ; Luk谩拧 Kobr ; Josef Michl
- 刊名：Journal of Physical Chemistry A
- 出版年：2011
- 出版时间：October 20, 2011
- 年：2011
- 卷：115
- 期：41
- 页码：11167-11178
- 全文大小：1000K
- 年卷期：v.115,no.41(October 20, 2011)
- ISSN：1520-5215
文摘
We report the synthesis and photophysical characterization of 7-dimethylamino-3-methyl-N-methyl-d3-4-phenylethynylcarbostyril, a chromophore of interest as a rotator in surface-mounted molecular rotors. Measurement of UV鈥搗is absorption and fluorescence spectra, steady state fluorescence and excitation anisotropy, and linear dichroism in the IR and UV鈥搗is permitted a determination of absolute vibrational and electronic transition moment directions in this previously unreported chromophore. The first singlet鈥搒inglet absorption and fluorescence are polarized perpendicular to the axle of the rotator. Density functional theory calculations of electronic excitation and vibrational frequencies gave results in very good agreement with those observed. Calculated IR transition moment directions showed rather poor agreement with experiment.