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 5 Selected Mulliken atomic charges and Fukui functions for Compound 4

Comp 4	q_k (N + 1)	q_k (N)	q_k (N – 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.140	−0.130	−0.121	−0.01	−0.009	−0.001
C10	−0.318	−0.250	−0.249	−0.068	−0.001	−0.067
O1	−0.563	−0.490	−0.448	−0.073	−0.042	−0.031
O2	−0.567	−0.493	−0.471	−0.074	−0.022	−0.052
C11	+0.197	+0.169	+0.179	0.028	−0.01	0.038
O3	−0.588	−0.569	−0.487	−0.019	−0.082	0.063
C17	+0.362	+0.321	+0.333	0.041	−0.012	0.053
C18	+0.179	+0.186	+0.188	−0.007	−0.002	−0.005
C22	−0.194	−0.189	−0.174	−0.005	−0.015	0.01
C23	−0.528	−0.532	−0.540	0.004	0.008	−0.004