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Table 6 Zero-Point vibrational energy in kcal/mol, 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

ZPE

Thiophene

41.64

A

35.85

B

35.81

C

30.01

D

29.92

E

29.97

F

29.93

G

24.07

H

24.09

I

18.20

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BMC Chemistry

ISSN: 2661-801X

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