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Electronic and Vibrational Transition Moment Directions in 7-dimethylamino-3-methyl-N-methyl-d3-4-phenylethynylcarbostyril

Electronic and Vibrational Transition Moment Directions in 7-dimethylamino-3-methyl-N-methyl-d3-4-phenylethynylcarbostyril

Deborah L Casher, Lukáš Kobr, Josef Michl

J Phys Chem A. 2011 Oct 20;115(41):11167-78.

PMID: 21639082

Abstract:

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1156508869	Ipronidazole-OH-(N-methyl-d3)		1156508-86-9	Price

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