Microwave and quantum chemical study of propa-1,2-dienyl thiocyanate (H2C=C=CHSC triple bond N) |
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Authors: | Møllendal Harald Cole George C Guillemin Jean-Claude |
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Institution: | Department of Chemistry, University of Oslo, Post Office Box 1033 Blindern, NO-0315 Oslo, Norway. harald.mollendal@kjemi.uio.no |
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Abstract: | The microwave spectrum of propa-1,2-dienyl thiocyanate (H2C=C=CHSC triple bond N) has been investigated in the 24-40 and 50-80 GHz spectral regions. The spectrum of one conformer was assigned. This rotamer, which has a C-C-S-C dihedral angle of about 134 degrees from synperiplanar, is at least 2 kJ/mol more stable than any other form. Two vibrationally excited states assumed to belong to the first excited state of the C-S torsional vibration and to a low bending mode were assigned. Their frequencies were determined to be 62(20) and 155(30) cm-1, respectively. The microwave work has been augmented by ab initio calculations at the MP2/aug-cc-pVTZ and density functional theory calculations at the B3LYP/aug-cc-pVTZ level of theory. The B3LYP calculations are generally in better agreement with the observations than the MP2 calculations. |
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