Best Lewis Structure
The Lewis structure that is closest to your structure is determined.
The hybridization of the atoms in this idealized Lewis structure
is given in the table below.
Hybridization in the Best Lewis Structure
1. A bonding orbital for Al1-O2 with 1.9929 electrons
__has 15.78% Al 1 character in a sp0.66 hybrid
__has 84.22% O 2 character in a s0.99 p3 hybrid
2. A bonding orbital for Al1-O2 with 1.9996 electrons
__has 6.61% Al 1 character in a p-pi orbital ( 92.07% p 7.93% d)
__has 93.39% O 2 character in a p-pi orbital ( 99.94% p 0.06% d)
3. A bonding orbital for Al1-O2 with 1.9996 electrons
__has 6.61% Al 1 character in a p3 d0.25 hybrid
__has 93.39% O 2 character in a p-pi orbital ( 99.93% p 0.06% d)
4. A bonding orbital for Al1-Cl3 with 1.9925 electrons
__has 16.62% Al 1 character in a sp1.52 d0.05 hybrid
__has 83.38% Cl 3 character in a s0.72 p3 hybrid
16. A lone pair orbital for O2 with 1.9749 electrons
__made from a sp0.33 hybrid
17. A lone pair orbital for Cl3 with 1.9906 electrons
__made from a sp0.24 hybrid
18. A lone pair orbital for Cl3 with 1.9511 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)
19. A lone pair orbital for Cl3 with 1.9511 electrons
__made from a p-pi orbital ( 99.87% p 0.13% d)
-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 O 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 -
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Donor Acceptor Interactions in the Best Lewis Structure
The localized orbitals in your best Lewis structure
can interact strongly. A filled bonding or lone pair orbital can
act as a donor and an empty or filled bonding, antibonding, or
lone pair orbital can act as an acceptor. These
interactions can strengthen and weaken bonds. For example, a
lone pair donor->antibonding acceptor orbital interaction
will weaken the bond
associated with the antibonding orbital. Conversly, an interaction
with a bonding pair as the acceptor will strengthen the bond.
Strong electron delocalization in your best Lewis structure will
also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair
orbitals are listed below.
The interaction of lone pair donor orbital, 16, for O2 with
the antibonding acceptor orbital, 86, for Al1-Cl3 is 40.5 kJ/mol.
The interaction of the second lone pair donor orbital, 18, for Cl3 with
the second antibonding acceptor orbital, 84, for Al1-O2 is 38.8 kJ/mol.
The interaction of the third lone pair donor orbital, 19, for Cl3 with
the third antibonding acceptor orbital, 85, for Al1-O2 is 38.8 kJ/mol.
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Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Orbitals with very low energy are core 1s orbitals.
More antibonding orbitals than you might expect are sometimes
listed, because d orbitals are always included for heavy
atoms and p orbitals are included for H atoms.
Up spins are shown with a ^ and down spins are shown as v.
23 ----- 1.099
22 ----- -1.850 21 ----- -1.853
20 ----- -3.921
19 -^-v- -6.799 18 -^-v- -6.800
17 -^-v- -8.074
16 -^-v- -9.431 15 -^-v- -9.432
14 -^-v- -11.50
13 -^-v- -21.38
12 -^-v- -21.62
11 -^-v- -70.37
10 -^-v- -70.81 9 -^-v- -70.81
8 -^-v- -107.9
7 -^-v- -191.4 6 -^-v- -191.4
5 -^-v- -191.6
4 -^-v- -249.7
3 -^-v- -505.5
2 -^-v- -1501.
1 -^-v- -2730.
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Total Electronic Energy
The total electronic energy is a very large number, so by convention
the units are given in atomic units, that is Hartrees (H). One
Hartree is 2625.5 kJ/mol. The energy reference is for totally
dissociated atoms. In other words, the reference state is a gas
consisting of nuclei and electrons all at infinite distance from
each other. The electronic energy includes all electric
interactions and the kinetic energy of the electrons. This energy
does not include translation, rotation, or vibration of the
the molecule.
Total electronic energy = -778.0018851556 Hartrees
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