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Table 3 Selected Mulliken atomic charges and Fukui functions for Compound 2

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 2

qk (N + 1)

qk (N)

qk (N – 1)

fk+

fk−

∆fk

C1

−0.141

−0.131

−0.121

−0.01

−0.01

0

C7

+0.289

+0.329

+0.343

−0.04

−0.014

−0.026

C10

−0.321

−0.253

−0.254

−0.068

0.001

−0.069

O1

−0.569

−0.497

−0.448

−0.072

−0.049

−0.023

O2

−0.574

−0.500

−0.470

−0.074

−0.03

−0.044

C11

+0.198

+0.170

+0.184

0.028

−0.014

0.042

C12

+0.328

+0.383

+0.389

−0.055

−0.006

−0.049

N1

−0.464

−0.470

−0.427

0.006

−0.043

0.049

C17

−0.293

−0.316

−0.350

0.023

0.034

−0.011

C18

−0.295

−0.317

−0.350

0.022

0.033

−0.011