Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

Beni-Suef University Journal of Basic and Applied Sciences

Table 10 Selected Mulliken atomic charges and Fukui functions for Compound 9

Comp 9	q_k (N + 1)	q_k (N)	q_k (N – 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.140	−0.130	−0.124	−0.01	−0.006	−0.004
C10	−0.315	−0.253	−0.257	−0.062	0.004	−0.066
O1	−0.561	−0.493	−0.457	−0.068	−0.036	−0.032
O2	−0.563	−0.496	−0.477	−0.067	−0.019	−0.048
C11	+0.196	+0.172	+0.184	0.024	−0.012	0.036
C13	−0.163	−0.189	−0.162	0.026	−0.027	0.053
C14	+0.204	+0.323	+0.287	−0.119	0.036	−0.155
C15	−0.158	−0.184	−0.157	0.026	−0.027	0.053
C16	−0.211	−0.190	−0.183	−0.021	−0.007	−0.014
N1	−0.653	−0.648	−0.573	−0.005	−0.075	0.07
C17	+0.307	+0.260	+0.249	0.047	0.011	0.036
C23	+0.308	+0.258	+0.244	0.05	0.014	0.036