A density functional study of the electronic and geometrical structures of [RuCl2(PPh3)2(HPz)2] isomers and electronic spectrum of cis, cis, cis complex

The five possible isomers of the [RuCl2(PPh3)2(HPz)2] were studied by DFT method. The isomer formed in the course of synthesis has lowest energy. The electronic spectrum of cis,cis,cis-[RuCl2(PPh3)2(HPz)2] was calculated by the TDDFT method with the PCM model in the solvent. On the basis of calculations the low energy band at 471 nm was assigned as LF transition, the band at 349 nm has MLCT character, the broad band with the shoulder at 270 nm results from LMCT, MLCT and intraligand/interligand LLCT transitions character.