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Table 4 Electric dipole moments, polarizability tensor elements, and ionization potentials calculated at B3LYP/6-311++G** level of theory for the optimized structures of Thiophene and Chlorothiophenes

From: Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrachlorothiophenes as well as corresponding radical cation forms as monomers for conducting polymers

Molecule

Electric dipole moment (D)

Polarizabilities (Ã…)

Ionization potentials (ev)

 

μx

μy

μtot

αxx

αyy

αzz

αxy

IP

Thiophene

0.0000

-0.5169

0.5169

67.093

73.851

41.017

0.012

8.75

A

1.2229

-1.1156

1.6553

83.379

90.474

45.543

-0.424

8.53

B

0.4885

-1.3293

1.4162

73.843

99.340

45.713

0.914

8.77

C

2.0522

-0.6022

2.1388

105.378

99.760

50.761

1.770

8.56

D

-0.0085

-0.6768

0.6768

118.479

89.726

50.349

5.704

8.58

E

-0.0014

-1.1668

1.1668

124.387

85.513

50.238

0.006

8.38

F

1.9947

-0.3062

2.0181

113.075

91.086

50.781

-3.497

9.00

G

0.2028

-1.8053

1.8166

123.767

114.854

56.216

6.267

8.66

H

-0.3414

-0.6487

0.7331

117.232

125.636

55.339

14.351

8.44

I

0.7756

-0.6432

1.0077

135.731

138.834

61.933

7.424

8.50

  1. μz, αxz, and αyz are essentially zero for all compounds because of the planar structure