Electronic absorption spectroscopy and time-dependent density functional theory calculations on the nickel(II) complex of 1,4-bis(pyrrol-2-ylmethyleneamino) butane

The electronic structure of the 1,4-bis(pyrrol-2-ylmethyleneamino) butane nickel(II) complex has been studied using electronic absorption spectroscopy and density functional theory (DFT) calculations. The DFT optimised structure is in excellent agreement with the X-ray crystal structure of the complex and time-dependent DFT calculations have been used to probe the nature of the transitions observed in the electronic absorption spectrum. (C) 2008 Elsevier B.V. All rights reserved.