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


CHEMICAL PAPERS, vol.74, no.8, pp.2415-2425, 2020 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 74 Issue: 8
  • Publication Date: 2020
  • Doi Number: 10.1007/s11696-020-01088-3
  • Title of Journal : CHEMICAL PAPERS
  • Page Numbers: pp.2415-2425


Triisocyano-based trinuclear gold (I), {Ph[O(CH2)(4)OPhNCAuPhX5](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 mu, alpha, I, A, Delta E and chi values of complex (2) are higher than complex (1) and eta, sigma, omega and epsilon 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.