Table 7 Selected Mulliken atomic charges and Fukui functions for Compound 6

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 6	q_k (N + 1)	q_k (N)	q_k (N – 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.140	−0.130	−0.119	−0.01	−0.011	0.001
C10	−0.320	−0.256	−0.258	−0.064	0.002	−0.066
O1	−0.563	−0.490	−0.449	−0.073	−0.041	−0.032
O2	−0.562	−0.490	−0.462	−0.072	−0.028	−0.044
C11	+0.130	+0.111	+0.137	0.019	−0.026	0.045
C12	−0.227	−0.198	−0.153	−0.029	−0.045	0.016
C13	−0.142	−0.143	−0.128	0.001	−0.015	0.016
C14	−0.221	−0.176	−0.141	−0.045	−0.035	−0.01
C15	+0.141	+0.128	+0.128	0.013	0	0.013

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