Electronic structure and UV-Vis spectroscopy of [Re(NO)Br-3(PPh3)(2)] and [Re(NO)Br-3(OPPh3)(2)] complexes

摘要

Density functional calculations for the [ReBr3(NO)(PPh3)(2)] (1) and [ReBr3(NO)(OPPh3)(2)] (2) complexes have been carried out using the DFT method with the B3LYP functional. The experimentally characterised molecular structures of 1 and 2 have been property reproduced by the B3LYP method. The UV-Vis spectra of both complexes have been interpreted on the basis of the electronic transitions calculated with the time-dependent DFT method (TDDFT) for 1 and 2. (C) 2004 Elsevier Ltd. All rights reserved.