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-Cl2 with 1.9892 electrons
__has 16.15% Al 1 character in a sp2.90 d0.09 hybrid
__has 83.85% Cl 2 character in a sp2.13 hybrid
2. A bonding orbital for Al1-Cl3 with 1.9891 electrons
__has 16.09% Al 1 character in a sp2.92 d0.09 hybrid
__has 83.91% Cl 3 character in a sp2.09 hybrid
3. A bonding orbital for Al1-Cl4 with 1.9893 electrons
__has 16.19% Al 1 character in a sp2.87 d0.09 hybrid
__has 83.81% Cl 4 character in a sp2.10 hybrid
4. A bonding orbital for Al1-Cl5 with 1.9891 electrons
__has 16.11% Al 1 character in a sp2.90 d0.09 hybrid
__has 83.89% Cl 5 character in a sp2.08 hybrid
30. A lone pair orbital for Cl2 with 1.9893 electrons
__made from a sp0.46 hybrid
31. A lone pair orbital for Cl2 with 1.9654 electrons
__made from a p-pi orbital ( 99.95% p)
32. A lone pair orbital for Cl2 with 1.9651 electrons
__made from a p3 hybrid
33. A lone pair orbital for Cl3 with 1.9892 electrons
__made from a sp0.47 hybrid
34. A lone pair orbital for Cl3 with 1.9650 electrons
__made from a p3 hybrid
35. A lone pair orbital for Cl3 with 1.9650 electrons
__made from a p-pi orbital ( 99.95% p)
36. A lone pair orbital for Cl4 with 1.9891 electrons
__made from a sp0.47 hybrid
37. A lone pair orbital for Cl4 with 1.9646 electrons
__made from a p-pi orbital ( 99.95% p)
38. A lone pair orbital for Cl4 with 1.9643 electrons
__made from a p3 hybrid
39. A lone pair orbital for Cl5 with 1.9891 electrons
__made from a sp0.47 hybrid
40. A lone pair orbital for Cl5 with 1.9647 electrons
__made from a p-pi orbital ( 99.95% p)
41. A lone pair orbital for Cl5 with 1.9646 electrons
__made from a p3 hybrid
-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 Cl 2 Cl 2 Cl 2 Cl 2 Cl 2 Cl 3 Cl 3 Cl 3 Cl 3 Cl 3 Cl 4 Cl 4 Cl 4 Cl 4 Cl 4 Cl 5 Cl 5 Cl 5 Cl 5 Cl 5 -
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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 the second lone pair donor orbital, 31, for Cl2 with
the antibonding acceptor orbital, 153, for Al1-Cl3 is 24.4 kJ/mol.
The interaction of the second lone pair donor orbital, 31, for Cl2 with
the antibonding acceptor orbital, 155, for Al1-Cl5 is 26.5 kJ/mol.
The interaction of the third lone pair donor orbital, 32, for Cl2 with
the antibonding acceptor orbital, 154, for Al1-Cl4 is 34.5 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for Cl3 with
the antibonding acceptor orbital, 154, for Al1-Cl4 is 26.0 kJ/mol.
The interaction of the second lone pair donor orbital, 34, for Cl3 with
the antibonding acceptor orbital, 155, for Al1-Cl5 is 26.1 kJ/mol.
The interaction of the third lone pair donor orbital, 35, for Cl3 with
the antibonding acceptor orbital, 152, for Al1-Cl2 is 34.8 kJ/mol.
The interaction of the second lone pair donor orbital, 37, for Cl4 with
the antibonding acceptor orbital, 153, for Al1-Cl3 is 29.5 kJ/mol.
The interaction of the second lone pair donor orbital, 37, for Cl4 with
the antibonding acceptor orbital, 155, for Al1-Cl5 is 22.1 kJ/mol.
The interaction of the third lone pair donor orbital, 38, for Cl4 with
the antibonding acceptor orbital, 152, for Al1-Cl2 is 34.7 kJ/mol.
The interaction of the second lone pair donor orbital, 40, for Cl5 with
the antibonding acceptor orbital, 152, for Al1-Cl2 is 29.7 kJ/mol.
The interaction of the second lone pair donor orbital, 40, for Cl5 with
the antibonding acceptor orbital, 153, for Al1-Cl3 is 22.0 kJ/mol.
The interaction of the third lone pair donor orbital, 41, for Cl5 with
the antibonding acceptor orbital, 154, for Al1-Cl4 is 34.5 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.
45 ----- 4.636 44 ----- 4.595 43 ----- 4.568
42 ----- 3.343
41 -^-v- -3.166
40 -^-v- -3.189
39 -^-v- -3.203
38 -^-v- -3.735 37 -^-v- -3.745
36 -^-v- -3.759
35 -^-v- -3.907 34 -^-v- -3.913
33 -^-v- -5.114
32 -^-v- -5.125
31 -^-v- -5.158
30 -^-v- -6.962
29 -^-v- -15.46
28 -^-v- -15.47
27 -^-v- -15.52
26 -^-v- -16.03
25 -^-v- -66.13 24 -^-v- -66.14 23 -^-v- -66.15
22 -^-v- -103.3
21 -^-v- -185.4 20 -^-v- -185.5
19 -^-v- -185.5 18 -^-v- -185.5 17 -^-v- -185.5 16 -^-v- -185.5
15 -^-v- -185.5 14 -^-v- -185.5
13 -^-v- -185.6
12 -^-v- -185.6 11 -^-v- -185.6
10 -^-v- -185.6
9 -^-v- -243.8
8 -^-v- -243.8 7 -^-v- -243.8
6 -^-v- -243.9
5 -^-v- -1497.
4 -^-v- -2724.
3 -^-v- -2724. 2 -^-v- -2724.
1 -^-v- -2725.
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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 = -2083.8167905859 Hartrees
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