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Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril
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SYSNO ASEP 0370074 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Electronic and Vibrational Transition Moment Directions in 7-Dimethylamino-3-methyl-N-methyl-d(3)-4-phenylethynylcarbostyril Author(s) Casher, D. L. (US)
Kobr, L. (US)
Michl, Josef (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 41 (2011), s. 11167-11178Number of pages 12 s. Language eng - English Country US - United States Keywords altitudinal molecular rotors ; tinkertoy construction set ; dipolar ; nanotechnology Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000295700600006 DOI 10.1021/jp2031253 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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