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

Abstract

The complex of 1,10-phenanthroline (phen) with C2H5MgBr was studied both experimentally and computationally. The UV-VIS absorption spectra of 1,10-phenanthroline and C2H5MgBr(phen) were measured. Full geometry optimizations, vibrational and NBO atomic charge analyses were performed for 1,10-phenanthroline, C2H5MgBr and C2H5MgBr(phen) using calculations with the RHF/3-21G* methods. The stability of the investigated complex was estimated. The absorption 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 bands in experimental spectra.