Bondonic Chemistry: Non-classical Implications on Classical Carbon Systems - Exotic Properties of Carbon Nanomatter - page 281

Table 11.8 Energetic indices for the organic molecules under study as computed within the den-
sity functional theory (DFT) with B3-LYP exchange-correlation, according with Hypercube, Inc.
( 2002 ); all values in electron-volts (eV). (Putz et al. 2010 )
Compound ε DFT

LUMO

ε DFT
HOMO

η DFT

No. Aroma.

monochlorohydrate of
4-N, N'-
dimethylaminoaniline

A01 − 2.230419 − 6.886414 4.656

α −

- Naphthylamine A02 1.538881 3.264623 4.8035

β - Naphthylamine A03 1.524541 − 3.370884 4.89543

α -Naphthol A04 1.534517 − 3.422596 4.95711

β -Naphthol A05 1.426792 − 3.5884 5.01519

4-N, N'-
dimethylaminoaniline

A06 3.450884 − 1.606443 5.05733

Naphthalene A07 1.29009 − 4.156888 5.44698

Aniline A08 2.96429 − 3.097193 6.06148

Phenol A09 2.597031 − 3.760442 6.35747

Pyridine A10 1.622078 − 4.751688 6.37377

Pyrimidine A11 0.9239021 − 4.744836 7.34187

Benzene A12 2.523545 − 5.132959 7.6565

Table 11.9 Bonding energies in kcal/mol (1 eV 23.06035 kcal/mol) for the highest occupied

orbital levels (DFT- HOMOs) for molecules of Table 11.8 , along the related bondonic features of
absolute action radii, mass and gravitation effect, as in Table 11.2 reported, according with Eqs.
( 11.37a , 11.37b , 11.37c ), respectively
Aromatic
compound

=

10 5 10 − 52

E bond ( kcal/mol ) X B (Å) ς m × ς G ×

A01 − 158.803 22.8027 106.404 31.6814

A02 − 75.2833 48.1001 50.4429 140.969

A03 − 77.7338 46.5839 52.0847 132.222

−

A04 78.9263 45.88 52.8838 128.256

A05 − 82.7498 43.7601 55.4456 116.678

A06 − 35.0451 97.7494 24.8217 582.183

A07 − 95.8593 37.7756 64.2296 86.9467

A08 − 71.4224 50.7004 47.8558 156.622

A09 − 86.7172 41.7581 58.1039 106.246

A10 − 109.576 33.047 73.42 66.5417

A11 − 109.418 33.0947 73.3142 66.7341

A12 − 118.368 30.5923 79.3112 57.0236