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 8 Selected Mulliken atomic charges and Fukui functions for Compound 7

Comp 7	q_k (N + 1)	q_k (N)	q_k (N – 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.141	−0.131	−0.122	−0.01	−0.009	−0.001
C8	+0.032	+0.035	+0.063	−0.003	−0.028	0.025
C10	−0.324	−0.260	−0.265	−0.064	0.005	−0.069
O1	−0.564	−0.496	−0.456	−0.068	−0.04	−0.028
O2	−0.569	−0.501	−0.471	−0.068	−0.03	−0.038
C11	+0.144	+0.118	+0.144	0.026	−0.026	0.052
C12	−0.250	−0.210	−0.175	−0.04	−0.035	−0.005
C13	−0.212	−0.219	−0.185	0.007	−0.034	0.041
C22	−0.280	−0.282	−0.252	0.002	−0.03	0.032
C17	−0.205	−0.183	−0.156	−0.022	−0.027	0.005
O3	−0.514	−0.504	−0.470	−0.01	−0.034	0.024
O4	−0.196	−0.502	−0.468	0.306	−0.034	0.34
C21	−0.194	−0.221	−0.250	0.027	0.029	−0.002