A density functional theory study of the Cu+·(NO) n complexes (n = 1–2)

Abstract

DFT calculations were carried out on Cu+·(NO) n (n = 1–2) complexes. The structure and bonding in these complexes were investigated in detail. A global bent and distorted linear structures were obtained for the Cu+·(NO) and Cu+·(NO)2 complexes with a bond dissociation energy of 108.95 and 105.65 kJ mol−1, respectively. The computed sequential bond dissociation of Cu+·(NO) n (n = 1–3) complexes agree well with the experimental findings. In addition, our calculations show that the electrostatic energy, σ donation, and the hybridization of the non-bonding electrons orbital of NO molecules strongly affect these complexes in terms of geometrical parameters and binding energies.