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Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril
- 1.0370074 - ÚOCHB 2012 RIV US eng J - Journal Article
Casher, D. L. - Kobr, L. - Michl, Josef
Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril.
Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11167-11178. ISSN 1089-5639. E-ISSN 1520-5215
Institutional research plan: CEZ:AV0Z40550506
Keywords : altitudinal molecular rotors * tinkertoy construction set * dipolar * nanotechnology
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
We report the synthesis and photophysical characterization of 7-dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril, a chromophore of interest as a rotator in surface-mounted molecular rotors. Measurement of UV-vis absorption and fluorescence spectra, steady state fluorescence and excitation anisotropy, and linear dichroism in the IR and UV-vis permitted a determination of absolute vibrational and electronic transition moment directions in this previously unreported chromophore. The first singlet singlet 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.
Permanent Link: http://hdl.handle.net/11104/0006767
Number of the records: 1