2-n-alkyl naphtalenes

Ebond

Eangle

Edihedral

EvdWaals

Eelst

(kJ/mol)

Naphtalene

0.00

0.00

0.00

24.54

0

Common:

Methyl naphtalene

Ethyl naphtalene

n-Propyl naphtalene

n-Butyl naphtalene

n-Pentyl naphtalene

n-Hexyl naphthalene

0.13

0.38

0.63

0.88

1.13

1.42

0.00

1.63

1.63

1.63

1.63

1.63

0.00

0.00

0.00

0.00

0.00

0.00

25.71

47.19

47.61

48.19

48.95

49.78

0

0

0

0

0

0

Cyclized on CH3:

Methyl naphtalene

Ethyl naphtalene

Propyl naphtalene

Butyl naphtalene

Pentyl naphtalene

Hexyl naphthalene

-

19.18

3.85

1.00

1.84

1.72

620.35

347.86

40.61

2.68

5.78

6.24

57.53

10.68

19.13

1.80

12.31

14.57

24.12

24.79

22.69

28.47

72.31

107.52

0

0

0

0

0

0