An ab initio study of the possible isomers and conformations of N-(trifluoromethyl)fluoro methanimine, CF3NCHF
✍ Scribed by Matthew Clark; Joseph S. Thrasher
- Book ID
- 119116824
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 510 KB
- Volume
- 153
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A b initio SCF calculations at the HF/3-21G level and semi-empirical MNDO calculations have been used to locate the stationary points on the CFzNz energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 k J higher in energy a
A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of th
## Abstract __Ab initio__ ^13^C nuclear shielding calculations of the γ‐__gauche__ effect for an __n__‐paraffin using the GIAO–CHF procedure are reported. The geometrical parameters used are optimized for each dihedral angle. The dihedral angle dependences of shielding constant calculations are car