Table 1 Mulliken atomic charges of the pyrazolylnucleosides 5a–e inhibitors in their protonated forms.

From: DFT, Monte Carlo and molecular dynamics simulations for the prediction of corrosion inhibition efficiency of novel pyrazolylnucleosides on Cu(111) surface in acidic media

5a

5b

5c

5d

5e

Atoms

Charge

Atoms

Charge

Atoms

Charge

Atoms

Charge

Atoms

Charge

N (1)

− 0.240

N (1)

− 0.268

N (1)

− 0.234

N (1)

− 0.261

N (1)

− 0.234

C (2)

0.369

C (2)

0.383

C (2)

0.368

C (2)

0.383

C (2)

0.374

C (3)

− 0.478

C (3)

− 0.488

C (3)

− 0.473

C (3)

− 0.478

C (3)

− 0.492

C (4)

0.398

C (4)

0.407

C (4)

0.396

C (4)

0.413

C (4)

0.373

N (5)

− 0.356

N (5)

− 0.353

N (5)

− 0.356

N (5)

− 0.365

N (5)

− 0.346

C (6)

− 0.758

C (6)

− 0.761

C (6)

− 0.757

C (6)

− 0.770

C (6)

− 0.763

C (7)

0.491

C (7)

0.492

C (7)

0.488

C (7)

0.495

C (7)

0.433

N (8)

− 0.520

N (8)

− 0.519

N (8)

− 0.516

N (8)

− 0.530

N (8)

− 0.507

C (9)

0.080

C (9)

0.089

C (9)

0.072

C (9)

0.086

C (9)

0.074

C (10)

− 0.297

C (10)

− 0.298

C (10)

− 0.290

C (10)

− 0.298

C (10)

− 0.320

C (11)

− 0.288

C (11)

− 0.336

C (11)

− 0.333

C (11)

− 0.261

C (11)

− 0.263

C (12)

0.253

C (12)

0.613

C (12)

0.664

C (12)

0.138

C (12)

0.125

C (13)

− 0.284

C (13)

− 0.362

C (13)

− 0.339

C (13)

− 0.267

C (13)

− 0.266

C (14)

− 0.295

C (14)

− 0.302

C (14)

− 0.284

C (14)

− 0.289

C (14)

− 0.314

C (15)

− 0.807

O (15)

− 0.675

F (15)

− 0.499

Cl(15)

− 0.131

Br(15)

− 0.179

C (16)

0.305

C (16)

0.315

C (16)

0.297

C (16)

0.311

C (16)

0.277

O (17)

− 0.670

O (17)

− 0.675

O (17)

− 0.663

O (17)

− 0.672

O (17)

− 0.656

C (18)

0.124

C (18)

0.136

C (18)

0.116

C (18)

0.120

C (18)

0.095

C (19)

0.117

C (19)

0.099

C (19)

0.121

C (19)

0.110

C (19)

0.086

C (20)

− 0.559

C (20)

− 0.558

C (20)

− 0.556

C (20)

− 0.580

C (20)

− 0.629

C (21)

− 0.118

C (21)

− 0.114

C (21)

− 0.120

C (21)

− 0.132

C (21)

− 0.178

O (22)

− 0.845

O (22)

− 0.836

O (22)

− 0.845

O (22)

− 0.849

O (22)

− 0.850

O (23)

− 0.846

O (23)

− 0.842

O (23)

− 0.845

O (23)

− 0.852

O (23)

− 0.855

H (24)

0.223

H (24)

0.224

H (24)

0.225

H (24)

0.233

H (24)

0.257

H (25)

0.315

H (25)

0.316

H (25)

0.314

H (25)

0.323

H (25)

0.342

H (26)

0.314

H (26)

0.315

H (26)

0.314

H (26)

0.322

H (26)

0.342

H (27)

0.232

H (27)

0.234

H (27)

0.243

H (27)

0.250

H (27)

0.276

H (28)

0.226

H (28)

0.241

H (28)

0.258

H (28)

0.255

H (28)

0.283

H (29)

0.226

H (29)

0.251

H (29)

0.258

H (29)

0.256

H (29)

0.283

H (30)

0.224

H (30)

0.228

H (30)

0.237

H (30)

0.246

H (30)

0.274

H (31)

0.247

H (31)

0.228

H (31)

0.233

H (31)

0.236

H (31)

0.257

H (32)

0.247

H (32)

0.221

H (32)

0.223

H (32)

0.229

H (32)

0.250

H (33)

0.236

H (33)

0.226

H (33)

0.225

H (33)

0.232

H (33)

0.258

H (34)

0.230

H (34)

0.277

H (34)

0.276

H (34)

0.284

H (34)

0.303

H (35)

0.222

H (35)

0.269

H (35)

0.266

H (35)

0.274

H (35)

0.305

H (36)

0.225

H (36)

0.225

H (36)

0.228

H (36)

0.236

H (36)

0.257

H (37)

0.277

H (37)

0.215

H (37)

0.220

H (37)

0.226

H (37)

0.242

H (38)

0.267

H (38)

0.527

H (38)

0.535

H (38)

0.542

H (38)

0.547

H (39)

0.227

H (39)

0.528

H (39)

0.531

H (39)

0.534

H (39)

0.538

H (40)

0.220

C (40)

− 0.385

      

H (41)

0.534

H (41)

0.231

      

H (42)

0.531

H (42)

0.247

      
  

H (43)

0.233

      
  1. Bold values indicate the negative charges of main atoms that belong to the active regions which assisting in the corrosion inhibition
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