Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of [Re(CO) 3L 2Cl] (L = 1,2,4-triazolo-[1,5-a]pyrimidine)

Abstract

The paper presents a combined experimental and computational study of novel tricarbonyl complex – fac-[Re(CO) 3(tp) 2Cl] (tp = 1,2,4-triazolo-[1,5-a]pyrimidine). The compound has been characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The absorption and emission spectra of the complex have been discussed on the basis of DFT and time-dependent (TD)DFT calculations.