International Journal of Engineering and Information Systems (IJEAIS)   Year: 2017 | Volume: 1 | Issue: 6 | Page No.: 162-171 Density Functional Theory Investigation of Bis(Benzimidazole)Silver (I) Nitrate Rumyana Yankova, Lachezar Radev Abstract: The geometry, chemical reactivity and electronic structure of a bis(benzimidazole)silver (I) nitrate ([Ag(benzimidazole)2]+[NO3]- ) were discussed on the basis of Density Functional Theory calculations using B3LYP/6-31G(d,p) and LANL2DZ for silver atom. The calculations indicated that [Ag(benzimidazole)2]+[NO3]- exists in the form of an ion pair. A large electropositive potential was found on the benzimidazole ligands, while the regions of a negative electrostatic potential is linked with the lone pair of electronegative oxygen atoms in nitrate anion ([NO3]-). The natural bond orbital theory was using to describe electron transfer both within the anion, and between the anion and cation of an ion pair. The energy values of -5.1508 and -2.0907 eV were calculated to HOMO and LUMO orbitals, respectively.