1-n-alkyl naphtalenes

E_bond

E_angle

E_stretch-bend

E_dihedral

E_vdWaals

E_elst

(kJ/mol)

Naphtalene

6.78

0.00

0.00

−64.48

26.63

0

Common:

Methyl naphtalene

Ethyl naphtalene

n-Propyl naphtalene

n-Butyl naphtalene

n-Pentyl naphtalene

n-Hexyl naphthalene

9.13

11.01

12.90

14.82

16.71

18.63

0.25

0.25

0.25

0.25

0.25

0.25

−0.13

−0.13

−0.13

−0.13

−0.13

−0.08

−64.19

−64.77

−64.77

−64.77

−64.77

−64.77

36.09

60.75

56.06

66.57

69.76

72.94

0

0

0

0

0

0

Cyclized on CH₃:

Methyl naphtalene

Ethyl naphtalene

Propyl naphtalene

Butyl naphtalene

Pentyl naphtalene

Hexyl naphthalene

9.71

30.57

14.61

14.24

16.37

18.05

949.23

137.67

16.20

1.30

2.22

0.75

−8.00

−0.42

−0.33

−0.17

−0.08

−0.21

126.03

−51.58

−48.11

−62.47

−47.15

−34.79

23.03

22.07

28.60

56.86

117.03

514.46

0

0

0

0

0

0