Table 5 Mulliken atomic charges of 2TSET, calculated by B3LYP/6-311 + G(d, 2p).

From: Solvent-driven spectroscopic and quantum chemical evaluation of 2-[(trimethylsilyl) ethynyl]thiophene with molecular docking insights

Atom

B3LYP/6-311G+(d, p)

B3LYP/6-311G+(d,2p)

S1

−0.353

−0.392

C2

−0.352

−0.392

C3

0.681

0.782

C4

−0.639

−0.658

C5

0.088

0.092

H6

0.158

0.168

H7

0.131

0.138

H8

0.134

0.142

C9

0.272

0.218

C10

−0.451

−0.434

Si11

1.235

1.161

C12

−0.794

−0.763

C13

−0.826

−0.819

C14

−0.777

−0.735

H15

0.161

0.162

H16

0.162

0.159

H17

0.170

0.170

H18

0.164

0.165

H19

0.178

0.184

H20

0.163

0.164

H21

0.164

0.161

H22

0.169

0.168

H23

0.157

0.155

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