UV-vis spectrum of the 1,10-phenanthroline-ethylmagnesium bromide complex.An experimental and computational study

The complex of 1,10-phenanthroline (phen) with C2H5MgBr was studied both ex perimentally and computationally. The UV-VIS absorption spectra of 1,10-phe nanthroline and C2H5MgBr(phen) were measured. Full geometry optimizations, vibrational and NBO atomic charge analyses were performed for 1,10-phenanth roline, C2H5MgBr and C2H5MgBr(phen) using calculations with the RHF/3-21G* methods. The stability of the investigated complex was estimated. The absor ption spectra of 1,10-phenanthroline and C2H5MgBr(phen) were calculated at four different levels of theory ZINDO, CIS/6-31+G*, TD/B3LYP/6-31+G* and TD /BLYP/6-31+G*. The results of the calculations were used to assign the band s in experimental spectra.