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- W2121055638 abstract "Ab initio molecular orbital calculations were carried out to determine the structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate. Geometrical parameters and harmonic vibrational wavenumbers calculated at the MP2/6-31G(d,p) level showed that while chlorosulfonylisocyanate has only a gauche equilibrium structure, cyclopropylisocyanate exhibits two stable conformations. The rotational barriers are rather small. These theoretical results contribute to a clarification of available experimental results. Rotational constants and vibrational wavenumbers have also been analysed." @default.
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- W2121055638 date "1993-01-01" @default.
- W2121055638 modified "2023-10-14" @default.
- W2121055638 title "Structure and conformation of chlorosulfonylisocyanate and cyclopropylisocyanate" @default.
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- W2121055638 doi "https://doi.org/10.1039/ft9938902381" @default.
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