Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X = Cl, Br, I)

Abstract

A comparative study of isomers and conformers of halogen nitrites, XONO (X = Cl, Br, I), with particular emphasis on the I derivatives, has been carried out using high levels of electronic structure theory. All isomeric and conformeric structures and cis- to trans- conformational barriers were determined for each family. The nitryl halide isomers, XNO₂, were calculated to be the lowest energy compounds. Interesting variations in the structural parameters, harmonic vibrational frequencies and stabilization energies were obtained on halogen substitution, that are particularly pronounced in the iodine family.

Acknowledgement

Computer services provided by the University of Ioannina Computer Center are gratefully acknowledged.