Table 5 Calculated NBO charges and NMR parameters (ppm) including CS^I and CS^A for the selected atoms in Temozolomide, HCM-Cellulose, and Temozolomide/HCM-Cellulose

1 O

− 0.546704

225.3934

65.0195

–

–

–

− 0.55053

225.5325

69.3592

2 C

0.251221

116.2507

53.4429

–

–

–

0.249805

116.2029

53.6695

3 C

0.277841

115.6254

28.5322

–

–

–

0.280875

117.2745

30.9183

4 C

0.221811

114.4354

20.263

–

–

–

0.224365

114.0017

18.7956

5 C

0.228732

117.6225

23.8495

–

–

–

0.207749

117.4201

16.8274

6 C

0.495289

84.6236

22.8412

–

–

–

0.502879

85.4078

22.2159

7 O

− 0.508161

238.3235

55.3899

–

–

–

− 0.509561

238.4410

61.3504

8 C

0.026525

150.7704

34.4676

–

–

–

0.025877

150.2514

35.4586

9 O

− 0.25156

297.3756

44.7762

–

–

–

− 0.257258

295.7038

48.6515

10 O

− 0.238376

300.5355

38.7607

–

–

–

− 0.234099

299.4512

36.2683

11 O

− 0.518134

247.8496

51.513

–

–

–

− 0.515772

248.2338

50.5650

12 C

0.259269

118.7769

55.4901

–

–

–

0.249511

118.5745

55.4077

13 C

0.254529

102.0348

42.2622

–

–

–

0.263474

103.4642

45.3202

14 C

0.20730

113.9545

13.1123

–

–

–

0.197978

113.1510

13.0813

15 O

0.517705

240.8107

50.3009

–

–

–

0.517732

240.1732

49.9372

16 C

0.2526

115.0507

65.6252

–

–

–

0.252914

117.0804

66.6162

17 O

− 0.465952

302.4619

43.3318

–

–

–

− 0.468779

304.383

47.8446

18 C

0.248306

61.1363

58.6559

–

–

–

0.250502

116.8695

58.7738

19 C

0.26022

123.0762

71.9808

0.234599

121.6419

63.0856

20 C

0.571372

27.5468

91.554

0.594905

24.6363

100.4042

21 O

− 0.134916

142.7448

176.5933

− 0.112916

121.9330

136.2371

22 H

0.13213

28.6933

4.0394

− 0.435311

28.8003

4.4054

23 H

0.12961

28.6498

2.9545

− 0.509378

28.3994

5.9867

24 H

0.123419

28.8892

4.1677

− 0.238703

29.0847

4.6628

25 H

0.144579

28.9152

3.4707

0.225848

30.1570

4.4939

26 H

0.120356

27.9634

4.2006

− 0.240728

27.9823

3.3749

27 H

0.162731

30.2756

5.3225

0.234068

30.3168

4.5427

28 H

0.156352

30.1602

3.7440

− 0.233241

29.9782

2.4853

29 H

0.411424

30.0362

16.2983

− 0.482377

30.6185

13.9885

30 H

0.445441

28.1936

25.3884

− 0.563044

27.5125

24.3871

31 H

0.149679

28.4230

4.2292

− 0.562966

28.5843

5.2403

32 H

0.134011

29.0225

4.9448

− 0.358727

28.9969

6.0565

33 H

0.130793

28.7801

5.1315

− 0.533054

28.8713

5.0172

34 H

0.133049

28.9038

2.6578

− 0.347772

28.9583

2.8597

35 H

0.140288

27.4412

7.0319

− 0.003101

27.4710

7.2559

36 H

0.148233

28.6119

7.8663

− 0.018522

28.7485

8.2718

37 H

0.138884

28.5731

3.4752

0.540296

28.6248

4.8241

38 H

0.444196

27.8760

28.3410

0.193304

28.0902

27.6647

39 H

0.411519

30.1553

17.4950

0.843033

30.1964

17.2357

40 H

0.421182

26.4750

11.9286

0.473643

21.1140

20.0994

41 O

− 0.454563

− 47.9148

512.5939

− 0.509378

− 20.3329

489.7466

42 O

− 0.48595

42.2236

432.4995

− 0.482377

24.4632

463.7483

43 O

− 0.50332

− 0.5766

537.7157

− 0.563044

12.7927

488.4237

44 N

− 0.55066

74.7740

150.9721

− 0.562966

74.1989

149.8885

45 N

− 0.37681

45.4537

161.8028

− 0.358727

45.2543

168.070

46 N

− 0.52347

− 11.0177

383.1138

− 0.533054

− 11.1776

383.0547

47 N

− 0.31661

− 92.1203

477.4035

− 0.347772

− 96.4220

481.0913

48 N

− 0.01317

− 144.7955

399.2429

− 0.003101

− 149.9911

379.4819

49 N

− 0.76061

159.5952

95.7293

− 0.018522

158.9593

95.7450

50 C

0.49246

59.9834

94.2179

0.540296

58.9789

97.7446

51 C

0.19434

62.9905

93.6961

0.193304

64.2087

95.9536

52 C

0.83314

57.5312

67.4470

0.843033

58.2438

68.0464

53 C

0.23794

66.9839

96.5516

0.467776

67.7003

97.9498

54 C

− 0.31296

155.4537

46.5400

0.285242

152.0157

47.1859

55 C

0.57653

39.2511

99.7280

0.60530

37.1299

106.092

56 H

0.20610

24.1137

4.3447

0.212824

24.1491

3.9622

57 H

0.21062

27.8165

5.3867

0.193608

28.3405

7.0327

58 H

0.19307

28.4505

7.9489

0.211201

28.2929

8.4974

59 H

0.19309

28.4497

7.9479

0.199809

28.2096

5.6820