1-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

31.74

52.97

52.04

53.84

54.60

55.39

0

0

0

0

0

0

Cyclized on CH3:

Methyl naphtalene

Ethyl naphtalene

Propyl naphtalene

Butyl naphtalene

Pentyl naphtalene

Hexyl naphthalene

1.42

2.18

3.85

1.09

1.30

1.72

626.21

348.90

40.74

2.68

4.23

4.65

58.41

10.68

19.18

1.80

14.99

28.30

23.24

23.41

23.24

46.22

156.09

6188.39

0

0

0

0

0

0