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Table 3 Second order interaction energies in NBO analysis at B3LYP/6-311++G** level

From: A new insight of structures, bonding and electronic properties for 6-mercaptopurine and Ag8 clusters configurations: a theoretical perspective

Complexes Donor → acceptor E(2)/(kJ/mol)
C5 LP[S(10)] → LP*[Ag(11)] 101.25
C2 CR[S(10)] → LP*[Ag(11)] 25.98
LP[S(10)] → LP*[Ag(11)] 92.76
LP[Ag(1)] → BD*[S(10)–Ag(11)] 13.14
C3 LP[N(9)] → LP*[Ag(11)] 57.66
C8 LP[S(10)] → LP*[Ag(11)] 50.38