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

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2006 (EN)
Ab initio investigation of isomeric and conformeric structures of halogen nitrites, XONO (X"‰="‰Cl, Br, I) (EN)

D.K. Papayannis, (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
D.K. Papayannis, (EN)

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. (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Molecular Physics (EN)

English

2006


Taylor & Francis (EN)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)