Beni-Suef University Journal of Basic and Applied Sciences

Table 9 Selected Mulliken atomic charges and Fukui functions for Compound 8

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 8	q_k (N + 1)	q_k (N)	q_k (N - 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.141	−0.130	−0.119	−0.011	−0.011	0
C8	+0.022	+0.020	+0.056	0.002	−0.036	0.038
C10	−0.319	−0.249	−0.245	−0.07	−0.004	−0.066
O1	−0.566	−0.492	−0.442	−0.074	−0.05	−0.024
O2	−0.569	−0.496	−0.466	−0.073	−0.03	−0.043
C11	+0.196	+0.164	+0.176	0.032	−0.012	0.044
O3	−0.577	−0.548	−0.475	−0.029	−0.073	0.044
C17	+0.333	+0.308	+0.260	0.025	0.048	−0.023

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