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

Literature Information

Publication Date 2018-08-27
DOI 10.1039/C8CP04020F
Impact Factor 3.676
Authors

Michael Schneider, Marie-Luise Hebestreit, Mirko Matthias Lindic, Hilda Parsian, América Yareth Torres-Boy, Leonardo Álvarez-Valtierra, W. Leo Meerts, Ralf Kühnemuth, Michael Schmitt


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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.

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DOI: 10.1039/D0CP90065F

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DOI: 10.1039/C9CP90244A

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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