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Issue 36, 2018
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Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole–water complex

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Abstract

The rotationally resolved electronic spectra of the origin bands of 3-cyanoindole, 3-cyanoindole(d1), and the 3-cyanoindole–(H2O)1 cluster have been measured and analyzed using evolutionary algorithms. For the monomer, permanent dipole moments of 5.90 D for the ground state, and of 5.35 D for the lowest excited singlet state have been obtained from electronic Stark spectroscopy. The orientation of the transition dipole moment is that of an 1Lb state for the monomer. The water moiety in the water cluster could be determined to be trans-linearly bound to the NH group of 3-cyanoindole, with an NH⋯O hydrogen bond length of 201.9 pm in the electronic ground state. Like the 3-cyanoindole monomer, the 3-cyanoindole–water cluster also shows an 1Lb-like excited singlet state. The excited state lifetime of isolate 3-cyanoindole in the gas phase has been determined to be 9.8 ns, and that of 3-cyanoindole(d1) has been found to be 14.8 ns, while that of the 1 : 1 water cluster is considerably shorter (3.6 ns). The excited state lifetime of 3-cyanoindole(d1) in D2O solution has been found to be smaller than 20 ps.

Graphical abstract: Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole–water complex

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Supplementary files

Article information


Submitted
25 Jun 2018
Accepted
14 Aug 2018
First published
27 Aug 2018

This article is Open Access

Phys. Chem. Chem. Phys., 2018,20, 23441-23452
Article type
Paper

Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole–water complex

M. Schneider, M. Hebestreit, M. M. Lindic, H. Parsian, A. Y. Torres-Boy, L. Álvarez-Valtierra, W. L. Meerts, R. Kühnemuth and M. Schmitt, Phys. Chem. Chem. Phys., 2018, 20, 23441
DOI: 10.1039/C8CP04020F

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