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- W2054382308 abstract "The MW spectrum of propargyl thiocyanate (HC≡CCH2SC≡N) has been investigated for the first time in the 25−80 GHz spectral region at room temperature or at 0 °C. The spectra of the ground vibrational state and of the first excited state of the C−S torsional vibration have been assigned for one conformer. This rotamer, denoted ap, has a symmetry plane (Cs symmetry) and an antiperiplanar arrangement for the C−C−S−C link of atoms. It has previously been claimed that a conformer that has a synclinal conformation for this chain of atoms is present in the gas in approximately the same concentration as ap (∼50% of the gas), but this is not supported by the present experiments, where it is shown that the synclinal rotamer, denoted sc, cannot be present in a concentration exceeding 1/3 of the total. It is therefore concluded that ap must be at least 3.0 kJ/mol more stable than sc. The spectroscopic work has been augmented by quantum chemical calculations at advanced B3LYP/aug-cc-pVQZ, B3LYP/6-311++G(3df,3pd), and MP2/aug-cc-pVTZ levels of theory. These theoretical calculations underestimate the energy difference between ap and sc and predict values for the conformationally important C−C−S−C dihedral angle of the hypothetical synclinal form that deviates by ∼10°." @default.
- W2054382308 created "2016-06-24" @default.
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- W2054382308 date "2010-01-26" @default.
- W2054382308 modified "2023-09-23" @default.
- W2054382308 title "Microwave and Quantum Chemical Study of Propargyl Thiocyanate (HC≡CCH<sub>2</sub>SC≡N)" @default.
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- W2054382308 doi "https://doi.org/10.1021/jp9115244" @default.
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