Theoretical Studies of Ag−Ag Closed-Shell Interaction in the Silver(I) Dimer Bis-μ-(5,7-dimethyl[1,2,4]triazolo[1,5-<i>a</i>]pyrimidine) Dinitrato Disilver(I): A RHF and Density Functional Study

Abstract

Calculations on [Ag(NHCHNH)] 2 and [Ag(dmtp)(NO 3 )] 2 complexes have been performed at RHF, DFT (B3LYP), and MP2 levels. Geometry optimizations have been performed on both compounds comparing the result obtained with the different levels of theory and basis set against the available experimental X-ray data. The existence of M···M interaction at the different levels has been studied on both complexes using the Bader “Atoms in molecules” methodology.