8 Relationship Between Atomic Contact and Intermolecular …
145
Fig. 8.6 Crystal structures of a anthracene; b tetracene; c pentacene; d pyrene. Parallel adjacent
molecules in crystals are shown in ball and stick model
Table 8.3 Intermolecular
interaction energies between
parallel adjacent molecules in
crystals of polycyclic
aromatic molecules. Energy
in kcal mol −1
E B97D
E HF
E disp
Naphthalene (P2 1 /c)
−3.62
0.41
−4.03
Anthracene (P2 1 /a)
−5.25
0.17
−5.42
Tetracene (P − 1)
−7.55
0.56
−8.11
Pentacene (P − 1)
−9.68
1.61
−11.29
Pyrene (P2 1 /a)
−12.06
15.63
−27.69
145
Fig. 8.6 Crystal structures of a anthracene; b tetracene; c pentacene; d pyrene. Parallel adjacent
molecules in crystals are shown in ball and stick model
Table 8.3 Intermolecular
interaction energies between
parallel adjacent molecules in
crystals of polycyclic
aromatic molecules. Energy
in kcal mol −1
E B97D
E HF
E disp
Naphthalene (P2 1 /c)
−3.62
0.41
−4.03
Anthracene (P2 1 /a)
−5.25
0.17
−5.42
Tetracene (P − 1)
−7.55
0.56
−8.11
Pentacene (P − 1)
−9.68
1.61
−11.29
Pyrene (P2 1 /a)
−12.06
15.63
−27.69