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Table 3 Mulliken atomic charges

From: Vibrational spectral analysis, XRD-structure, computation, exoendo 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