High-resolution infrared and theoretical study of the fundamental bands ν6, ν7, ν9 and ν13 of 1,2,3-thiadiazole |
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Authors: | F Hegelund R Wugt Larsen P Melec |
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Institution: | a Department of Chemistry, University of Aarhus, Kemisk Institut, Langelandsgade 140, DK-8000 Aarhus C, Denmark b Institut für Physikalische Chemie, Universität Göttingen, Tammanstrasse 6, D-37077 Göttingen, Germany c School of Chemistry, University of St. Andrews, North Haugh, St. Andrews, Fife KY16 9ST, Scotland, UK d School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh EH9 3JJ, Scotland, UK |
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Abstract: | The Fourier transform gas-phase IR spectrum of 1,2,3-thiadiazole, C2H2N2S, has been recorded with a resolution of ca. 0.003 cm−1 in the 700-1100 cm−1 spectral region. Four fundamental bands ν6(A/; 1101.8 cm−1), ν7(A/; 1038.8 cm−1), ν9(A/, 858.9 cm−1), and ν13(A//; 746.2 cm−1) have been analyzed using the Watson model in A-reduction. Two additional bands, ν8 (A/; 894.6 cm−1) and ν12(A//; 881.2 cm−1) were assigned by their weak Q-branches. Ground state rotational and quartic centrifugal distortion constants as well as upper state spectroscopic constants have been obtained from fits. A number of weak global and local interactions are present in the bands. The resonances identified were qualitatively explained by Coriolis type perturbations with neighboring levels. Ground state rotational and quartic centrifugal distortion constants, anharmonic frequencies, and vibration-rotational α-constants predicted by quantum chemical calculations using a cc-pVTZ basis and B3LYP methodology, have been compared with the present experimental data, where there is generally good agreement. |
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Keywords: | 1 2 3-Thiadiazole High-resolution infrared spectrum Rotational constants Vibrational frequencies Vibration-rotational constants Anharmonic frequencies DFT study |
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