Abstract: | The thermodynamic and kinetic stability of chlorotropic isomers in a series of chloromethyl isocyanates Cl3−nHnC−N=C=O, where n=0, 1, 2, has been shown by quantum chemical calculations, using the MNDO method, and by35Cl NQR spectroscopy. The phase transformations of two polymorphic modifications of N-chlorocarbonyl dichloride, which is a
stable iminocarbonyl form of trichloromethyl isocyanate with small conformational activation barriers, have been studied.
Institute of Bioorganic and Petrochemistry, National Academy of Sciences of Ukraine, 1 Murmansk ul., Kiev-94 252660, Ukraine.
Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 34, No. 3, pp. 164–169, May–June, 1998. |