Rotationally resolved electronic spectroscopy of 5-methoxyindole.
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.
Brand
Christian
C
Institut für Physikalische Chemie I, Heinrich-Heine-Universität, D-40225 Dusseldorf, Germany.
Oeltermann
Olivia
O
Pratt
David
D
Weinkauf
Rainer
R
Meerts
W Leo
WL
van der Zande
Wim
W
Kleinermanns
Karl
K
Schmitt
Michael
M
D004583:Electrons; D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared / Q000379:methods
D007211:Indoles; C487413:5-methoxyindole