All. East et al., Conformational geometries and conformation-dependent photophysics of jet-cooled 1,3-diphenylpropane, J PHYS CH A, 104(7), 2000, pp. 1456-1460
Rotationally resolved laser-induced fluorescence excitation spectra of the
S-1 <-- S-0 transitions have been recorded for various conformers of 1.3-di
phenylpropane (DPP) in supersonic free expansion. Ab initio simulation of t
he rotational band contours, based on the S-0 rotational constants from 6-3
1G(d) MP2 and transition moments fr-om 6-31G(d) CI singles calculations, pr
ovides definitive assignments of the foul major spectral features to partic
ular torsional isomers. These assignments provide rational explanations for
the conformation-dependent excimer formation in jet-cooled DPP.