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

文献索引：J. Chem. Phys. 133(2) , 024303, (2010)

全文：HTML全文

摘要

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.

相关化合物

  • 5-甲氧基吲哚

相关文献：

Prediction of Setschenow constants of N-heteroaromatics in NaCl solutions based on the partial charge on the heterocyclic nitrogen atom.

2016-02-01

[Environ. Sci. Pollut. Res. Int. 23 , 3399-405, (2016)]

Assessment of the pharmacological properties of 5-methoxyindole derivatives at 5-HT4 receptors.

2012-08-01

[J. Pharm. Pharmacol. 64(8) , 1099-106, (2012)]

Generation of new protein kinase inhibitors utilizing cytochrome p450 mutant enzymes for indigoid synthesis.

2004-06-03

[J. Med. Chem. 47(12) , 3236-41, (2004)]

Optimization of the interligand Overhauser effect for fragment linking: application to inhibitor discovery against Mycobacterium tuberculosis pantothenate synthetase.

2010-04-07

[J. Am. Chem. Soc. 132(13) , 4544-5, (2010)]

The 5-HT3B subunit confers spontaneous channel opening and altered ligand properties of the 5-HT3 receptor.

2008-03-14

[J. Biol. Chem. 283(11) , 6826-31, (2008)]

更多文献...