Journal of Chemical Physics 2010-07-14

Rotationally resolved electronic spectroscopy of 5-methoxyindole.

Christian Brand, Olivia Oeltermann, David Pratt, Rainer Weinkauf, W Leo Meerts, Wim van der Zande, Karl Kleinermanns, Michael Schmitt

Index: J. Chem. Phys. 133(2) , 024303, (2010)

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Abstract

Rotationally resolved electronic spectra of the vibrationless origin and of eight vibronic bands of 5-methoxyindole (5MOI) have been measured and analyzed using an evolutionary strategy approach. The experimental results are compared to the results of ab initio calculations. All vibronic bands can be explained by absorption of a single conformer, which unambiguously has been shown to be the anti-conformer from its rotational constants and excitation energy. For both anti- and syn-conformers, a (1)L(a)/(1)L(b) gap larger than 4000 cm(-1) is calculated, making the vibronic coupling between both states very small, thereby explaining why the spectrum of 5MOI is very different from that of the parent molecule, indole.