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Geometrical and electronic structures of two conformers of vinyl isocyanate by microwave spectroscopy

1977; Elsevier BV; Volume: 68; Issue: 1 Linguagem: Inglês

10.1016/0022-2852(77)90431-3

1096-083X

A. Bouchy, Georges Roussy,

Advanced Chemical Physics Studies

The identification of two different conformers illustrates the bent structure of the RNCO. Owing to the existence of those two forms, we could determine the geometrical and electrical conformation of that molecule. Among others we show that the RNCO dipole moment approximately lies along the RN bond and explain it by the balanced effects of NCO group and the lone pair of electrons on nitrogen. Moreover, the specific 14N nuclear quadrupole coupling constant of isocyanate group is given. The MINDO III-type calculations carried out are in good agreement with those results.