Beni-Suef University Journal of Basic and Applied Sciences

Table 4 Selected Mulliken atomic charges and Fukui functions for Compound 3

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 3	q_k (N + 1)	q_k (N)	q_k (N – 1)	f_k⁺	f_k⁻	∆f_k
C1	−0.141	−0.130	−0.118	−0.011	−0.012	0.001
C10	−0.319	−0.249	−0.242	−0.07	−0.007	−0.063
O1	−0.568	−0.490	−0.439	−0.078	−0.051	−0.027
O2	−0.574	−0.495	−0.463	−0.079	−0.032	−0.047
C11	+0.194	+0.166	+0.177	0.028	−0.011	0.039
C12	+0.343	+0.390	+0.420	−0.047	−0.03	−0.017
C14	−0.226	−0.187	−0.148	−0.039	−0.039	0
O3	−0.523	−0.496	−0.427	−0.027	−0.069	0.042
C17	−0.193	−0.222	−0.259	0.029	0.037	−0.008

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