Skip to main content

Table 3 Mulliken atomic charges

From: Vibrational spectral analysis, XRD-structure, computation, exo⇔endo isomerization and non-linear optical crystal of 5-((5-chloro-1H-indol-2-yl)methylene)-1,3-diethyl-2-thioxodihy-dropyrimidine-4,6 (1H,5H)-dione

No.

Atom

Endo

DFT/B3LYP

Exo

DFT/B3LYP

T.S

DFT/B3LYP

1

C

− 0.17859

− 0.10099

− 0.22246

2

C

− 0.02482

− 0.01229

0.031003

3

C

− 0.07729

− 0.15735

− 0.20771

4

C

0.436762

0.42713

0.517251

5

N

− 0.31288

− 0.3091

− 0.41184

6

C

0.058913

0.054641

0.237828

7

N

− 0.26559

− 0.26323

− 0.40699

8

C

0.316331

0.446133

0.472488

9

O

− 0.37216

− 0.36993

− 0.34754

10

S

− 0.01272

− 0.00746

− 0.18628

11

C

− 0.41348

− 0.42001

− 0.34218

12

C

− 0.3729

− 0.37304

− 0.34273

13

C

0.030792

− 0.05752

− 0.03205

14

C

− 0.05642

0.024457

− 0.03075

15

C

0.281322

0.151964

0.305435

16

N

− 0.6557

− 0.61356

− 0.63808

17

C

− 0.63973

− 0.64329

− 0.59864

18

C

− 0.64048

− 0.64061

− 0.59967

19

C

− 0.01743

− 0.14008

− 0.12501

20

C

− 0.20775

− 0.15685

− 0.18067

21

C

− 0.1534

− 0.15567

− 0.14172

22

C

− 0.21557

− 0.20627

− 0.18907

23

Cl

− 0.08623

− 0.06326

− 0.08365

24

H

0.243713

0.249906

0.255279

25

H

0.205475

0.233417

0.226901

26

H

0.221395

0.227541

0.221877

27

H

0.212526

0.222791

0.205815

28

H

0.239113

0.299744

0.225444

29

H

0.194453

0.194734

0.213335

30

H

0.282572

0.283644

0.220557

31

H

0.214117

0.21542

0.231436

32

H

0.256058

0.25629

0.274051

33

H

0.223337

0.220546

0.244476

34

H

0.239424

0.243095

0.217952

35

H

0.219462

0.222429

0.212749

36

H

0.245473

0.248095

0.231268

37

H

0.264718

0.254106

0.245588

38

H

0.290244

0.290332

0.274633

39

O

− 0.33598

− 0.41765

− 0.33772

40

H

0.362908

0.341722

0.359372

Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us