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Table 6 Calculated δ(cal)13H chemical shifts of the title compounds

From: Vibrational spectroscopic, NMR parameters and electronic properties of three 3-phenylthiophene derivatives via density functional theory

Ha

FPT

NPT

CPT

 

6-311++G(d,p)

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

6-311++G(d,p)

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

6-311++G(d,p)

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

2

7.29

7.63

7.57

7.92

7.50

7.85

4

7.30

7.56

7.38

7.67

7.40

7.66

5

7.27

7.68

7.36

7.78

7.33

7.75

7

7.62

7.90

7.67

8.00

7.69

8.00

8

7.19

7.48

8.48

8.94

7.76

8.06

10

7.19

7.49

8.49

8.94

7.77

8.08

11

7.54

7.84

7.57

7.93

7.62

7.94

  1. aThe number of H are according to the number of the bonded carbon.