Theoretical study of NCNCO and its isomers

Miklós Fehér, T. Pasinszki, T. Veszprémi

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Various cyanates, isocyanates, nitrile oxides, and fulminates substituted with CN- or NC- groups, as well as their sulfur and selenium analogues, were investigated by ab initio calculations at the MP2/6-31G* level. Equilibrium geometries were determined, and harmonic vibrational frequencies were calculated at these points. Relative stabilities of different isomers were compared. Transition states connecting the stable structures were also investigated, and possible isomerization pathways were suggested.

Original languageEnglish
Pages (from-to)945-951
Number of pages7
JournalInorganic Chemistry
Volume34
Issue number4
Publication statusPublished - 1995

Fingerprint

fulminates
Cyanates
cyanates
Isocyanates
Nitriles
isocyanates
nitriles
Vibrational spectra
Selenium
Isomerization
selenium
Sulfur
Isomers
Oxides
isomerization
sulfur
isomers
analogs
harmonics
oxides

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Theoretical study of NCNCO and its isomers. / Fehér, Miklós; Pasinszki, T.; Veszprémi, T.

In: Inorganic Chemistry, Vol. 34, No. 4, 1995, p. 945-951.

Research output: Contribution to journalArticle

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