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Table 6 Experimental and theoretical data for 13 C NMR chemical shifts in ppm, calculated for compound 3 in M06-2X/6-311++G(d,p) optimized geometry

From: Experimental and quantum chemical studies of a novel synthetic prenylated chalcone

Atom label

6-311++G(d,p)

Experimental data

DFT:

DFT:

DFT:

DFT:

DFT:

HF

B3LYP

PBE1PBE

TPSS

M05-2X

M06-2X

TMS

       

C

184.3

189.4

185.4

190.9

188.8

195.2

188.1a

Chalcone 3

       

19

184.38

183.78

175.00

206.29

202.74

187.04

188.68

43

160.65

159.54

151.48

177.15

171.63

161.87

153.11

21

160.94

159.86

153.17

177.15

174.30

158.80

150.67

37

160.09

158.78

152.27

175.56

173.06

156.64

149.60

48

155.40

153.63

146.72

172.47

164.48

151.23

149.24

8

149.15

148.98

140.81

167.53

165.44

153.45

144.27

31

145.64

144.50

138.93

162.86

164.26

143.28

138.22

12

138.25

136.97

130.95

155.14

151.63

134.82

131.61

1

129.15

129.14

122.61

147.00

143.97

129.38

127.94

13

128.09

128.14

120.58

145.25

141.22

133.61

122.87

10

120.47

120.80

114.52

136.30

134.81

118.52

122.82

7

138.29

136.98

131.58

154.11

152.28

135.95

119.52

25

128.25

128.05

122.39

143.87

142.90

126.28

119.44

2

134.78

134.68

128.02

151.28

150.14

136.05

112.65

3

123.44

123.67

116.70

140.14

138.96

126.45

110.86

14

128.61

129.00

120.78

146.10

141.89

135.42

110.46

15

109.45

109.52

103.29

124.48

121.61

109.87

109.95

22

73.10

72.30

72.10

74.10

73.80

64.50

65.81

49

59.20

58.80

58.00

60.60

60.00

55.20

56.10

44

54.40

54.00

54.30

53.10

54.60

49.10

56.08

38

60.40

60.00

59.20

61.00

61.30

55.80

56.02

27

28.00

27.90

27.20

26.30

25.90

25.50

25.87

32

18.90

19.10

18.30

19.60

20.50

17.40

18.31

Unsigned difference average *

7.221

6.653

5.226

17.376

15.760

7.355

 
  1. a Experimental value for TMS was taken from reference: Chem. Phys. Lett. 1987, 134, 461–466.
  2. * Calculated as the difference between experimental and theoretical values.