TY - JOUR
T1 - An ab initio study of the possible isomers and conformations of N-(trifluoromethyl)fluoro methanimine, CF3NCHF
AU - Clark, Matthew
AU - Thrasher, Joseph S.
N1 - Funding Information:
A generous grant of computer time from the UA Seebeck Computer Center is gratefully acknowledged. M. C. acknowledges the UA Graduate School for a Graduate Council Research Fellowship. We acknowledge Tripos Associates, Inc., St. Louis, Missouri for a grant of SYBYL Molecular Modeling System, as well as the donors of the Petroleum Research Fund, administered by the American Chemical Society.
PY - 1987/1/1
Y1 - 1987/1/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=45949114437&partnerID=8YFLogxK
U2 - 10.1016/0166-1280(87)85004-2
DO - 10.1016/0166-1280(87)85004-2
M3 - Article
AN - SCOPUS:45949114437
SN - 0166-1280
VL - 153
SP - 67
EP - 74
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-2
ER -