Research on structural, spectral (IR, UV-Vis, 1H- and 13C-NMR) and light emitting properties of triisocyano-based trinuclear Au(I) complexes

Abstract

Triisocyano-based trinuclear gold (I), {Ph[O(CH2)4OPhNCAuPhX5]3 [X = F, complex (1), X = Br complex (2)]}, complexes are optimized at M062X/LANL2DZ/6-31G(d) level in the gas phase and molecular structures are obtained. IR, UV-Vis and NMR spectra are calculated at the same level and molecular structure of the complexes are verified. In the complexes, the environment geometry of gold (I) was almost linear and the entire structures of the complexes were found to be propeller-shaped. Some molecular structure descriptors of the complexes were calculated. It is found that µ, α, I, A, ΔE and χ values of complex (2) are higher than complex (1) and η, σ, ω and e of the complexes are very close to each other. Light emitting properties of the complexes are investigated by computationally on the basis of Marcus theory. Transfer integrals and reorganization energies for electron and hole indicated that the complexes can be considered as a promising hole and electron transfer material for light emitting devices.