An ab initio study of the possible isomers and conformations of N-(trifluoromethyl)fluoro methanimine, CF3NCHF

Matthew Clark, Joseph S. Thrasher

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

The relative energies of the four possible isomers and conformations of N-(trifluoromethyl)fluoromethanimine, CF3NCHF, have been studied by ab initio calculations at the STO-3G, 3-21G, 4-31G and 4-31G* levels. While the STO-3G level fails to reproduce the experimentally determined order of conformational stability, the split-valence basis sets correctly predict the E-eclipsed conformation to be the most stable. Transition state energies have also been calculated, and the barriers to isomerization are in agreement with experimental data.

Original languageEnglish
Pages (from-to)67-74
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume153
Issue number1-2
DOIs
StatePublished - Jan 1 1987
Externally publishedYes

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