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Nesvadba, Radim; Studecký, Tomáš; Uhlíková, Tereza; Urban, Štěpán
Journal of molecular spectroscopy, September 2017, 2017-09-00, Letnik: 339Journal Article
Display omitted •Theoretical calculations (DFT, MP2) of indole were performed.•Thirty-seven rotational transitions with hyperfine quadrupole structure were measured.•Molecular constants of indole are presented. Every single person has a certain characteristic group of scent molecules. The microwave spectra of the organic compounds of scent could be useful for the identification of people, but a database of spectra of scent molecules needs to be created first. The spectrum of indole, that is among the human scent molecules, was measured in the frequency range of 7.5–19GHz under the conditions of supersonic expansion in a pulse emission Fourier Transform Microwave Spectrometer (FTMW) with a Fabry-Perot resonator. The high resolution of the spectrometer enables the detection of rotational transitions with hyperfine splitting. A total of 37 new rotational transitions were measured and analyzed using the PGOPHER software to derive the rotational and centrifugal distortion constants, as well as the 14N nuclear quadrupole coupling constants. The molecular constants were determined with approximately two orders of magnitude greater accuracy as compared with some earlier studies of indole. The obtained data and constants of indole are the first step towards the development of a database of the human scent molecules.
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