Beni-Suef University Journal of Basic and Applied Sciences

Table 2 Selected Mulliken atomic charges and Fukui functions for Compound 1

From: 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

Comp 1	q_k (N + 1)	q_k (N )	q_k (N – 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.141	−0.129	−0.115	−0.012	−0.014	0.002
C4	+0.065	+0.050	+0.058	0.015	−0.008	0.023
C9	+0.304	+0.362	+0.386	−0.058	−0.024	−0.034
C10	−0.316	−0.248	−0.222	−0.068	−0.026	−0.042
O1	−0.566	−0.485	−0.422	−0.081	−0.063	−0.018
O2	−0.569	−0.487	−0.441	−0.082	−0.046	−0.036
C11	+0.186	+0.164	+0.171	0.022	−0.007	0.029

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