Conformational geometries and conformation-dependent photophysics of jet-cooled 1,3-diphenylpropane
In the very cold environment of a free jet expansion, diarylalkanes stabilize in a number of different conformations, and the structure-property relationship pertaining to elementary photoprocesses can be probed by means of laser-induced fluorescence (LIF) and resonant two-photon ionization (R2PI). Rotationally resolved laser-induced fluorescence excitation spectra of the S{sub 1}{l{underscore}arrow}S{sub 0} transitions have been recorded for various conformers of 1,3-diphenylpropane (DPP) in supersonic free expansion. Ab initio simulation of the rotational band contours, based on the S{sub 0} rotational constants from 6--31G(d) MP2 and transition moments from 6--31G(d) CI singles calculations, provides definitive assignments of the four major spectral features to particular torsional isomers. These assignments provide rational explanations for the conformation-dependent excimer formation in jet-cooled DPP.
- Research Organization:
- Univ. of Akron, OH (US)
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 20017293
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 104, Issue 7; Other Information: PBD: 24 Feb 2000; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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