Skip to main content

Table 1 Relative standard Gibbs free energy (Gθ, kJ/mol) at 298.15 K obtained at the B3LYP/6-311++G**//LANL2DZ level for all the complexes both in the gas and aqueous phases

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

Complexes In the gas phase
∆Gθ
In the aqueous phase
∆Gθ
6MP-7
 C1 10.41 8.35
 C2 1.77
 C3 7.17
 C4 11.73 16.14
 C5 0.00 0.00
 C6 15.08 9.03
6MP-9
 C7 27.69 14.19
 C8 9.46 9.75
 C9 26.09 9.93
 C10 12.11
Reactants
 6MP-7 + Ag8(1)a 3.59 − 10.67
 6MP-7 + Ag8(2)b 2.72
 6MP-9 + Ag8(1) 15.77 − 7.68
 6MP-9 + Ag8(2) 14.90
  1. aAg8(1) represent the a trigonal pyramid Ag8 cluster over an approximate square
  2. bAg8(2) represent the a square pyramid Ag8 cluster over a triangle. But in the aqueous phase it is not found