Skip to main content

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

Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us