hello guys,
Am Sridhar Vaddadi and am a Ph.D. student in Dr.Cundari's group. My present project goes with the comparison of C-H and C-X activation energies for different hetero groups using Iridium (I) complexes. Determination of the target molecule is the primary concern in my research and the most important step in my research is determination of the transition state. I used DFT/B3LYP for my calculations of the transition state as well as reactant and product minima energy levels.
Two representative models I used for this research are: Ir (PH3) 2(H)(X)(CH3) and Ir (PH3) 2(H)2(CH2X) where X=F,Cl,OH,SH,NH2,PH2.
The following structures are the two representative models with X=PH2 which are used for the calculations. This project is at the final stages and my next project deals with Azirdination using Cu(I) complexes.
