Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416602 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
The structure and chemical shifts of the carbene complex (CO)4FeCF2 were investigated at DFT level. The CF2 ligand will occupy an equatorial position in a trigonal bipyramidal iron complex. The carbenic C atom is calculated to be much more deshielded with respect to the CO ligand at both BP86 and B3LYP level. Anisotropies of 13C chemical shifts of carbenic C can show us the certain direction where the attack of nucleophilic regents may take place. The 19F NMR chemical shift is predicted to be in the range of 160-180Â ppm respect to the standard CCl3F scale by GIAO calculations.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yu Chen, Liang Zhao, Chun-Ming Xu, Zhi-Chang Liu, Gernot Frenking,