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.
Please note that your structure can't be well described by a single
Lewis structure, because of extensive delocalization.
Hybridization in the Best Lewis Structure
1. A bonding orbital for B1-Cl2 with 1.9954 electrons
__has 33.34% B 1 character in a sp1.99 hybrid
__has 66.66% Cl 2 character in a sp2.96 hybrid
2. A bonding orbital for B1-Cl3 with 1.9954 electrons
__has 33.34% B 1 character in a sp1.99 hybrid
__has 66.66% Cl 3 character in a sp2.95 hybrid
3. A bonding orbital for B1-Cl4 with 1.9995 electrons
__has 7.40% B 1 character in a p-pi orbital ( 98.69% p 1.31% d)
__has 92.60% Cl 4 character in a p-pi orbital ( 99.87% p 0.13% d)
4. A bonding orbital for B1-Cl4 with 1.9954 electrons
__has 33.34% B 1 character in a sp1.99 hybrid
__has 66.66% Cl 4 character in a sp2.95 hybrid
21. A lone pair orbital for Cl2 with 1.9830 electrons
__made from a sp0.33 hybrid
22. A lone pair orbital for Cl2 with 1.9472 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
23. A lone pair orbital for Cl2 with 1.8702 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)
24. A lone pair orbital for Cl3 with 1.9829 electrons
__made from a sp0.33 hybrid
25. A lone pair orbital for Cl3 with 1.9470 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
26. A lone pair orbital for Cl3 with 1.8700 electrons
__made from a p-pi orbital ( 99.88% p 0.12% d)
27. A lone pair orbital for Cl4 with 1.9829 electrons
__made from a sp0.33 hybrid
28. A lone pair orbital for Cl4 with 1.9470 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
116. A antibonding orbital for B1-Cl4 with 0.2476 electrons
__has 92.60% B 1 character in a p-pi orbital ( 98.69% p 1.31% d)
__has 7.40% Cl 4 character in a p-pi orbital ( 99.87% p 0.13% d)
-With core pairs on: B 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 -
Top of page.
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, 22, for Cl2 with
the antibonding acceptor orbital, 115, for B1-Cl3 is 53.5 kJ/mol.
The interaction of the second lone pair donor orbital, 22, for Cl2 with
the second antibonding acceptor orbital, 117, for B1-Cl4 is 53.5 kJ/mol.
The interaction of the third lone pair donor orbital, 23, for Cl2 with
the antibonding acceptor orbital, 116, for B1-Cl4 is 201. kJ/mol.
The interaction of the second lone pair donor orbital, 25, for Cl3 with
the antibonding acceptor orbital, 114, for B1-Cl2 is 53.7 kJ/mol.
The interaction of the second lone pair donor orbital, 25, for Cl3 with
the second antibonding acceptor orbital, 117, for B1-Cl4 is 53.7 kJ/mol.
The interaction of the third lone pair donor orbital, 26, for Cl3 with
the antibonding acceptor orbital, 116, for B1-Cl4 is 202. kJ/mol.
The interaction of the second lone pair donor orbital, 28, for Cl4 with
the antibonding acceptor orbital, 114, for B1-Cl2 is 53.8 kJ/mol.
The interaction of the second lone pair donor orbital, 28, for Cl4 with
the antibonding acceptor orbital, 115, for B1-Cl3 is 53.7 kJ/mol.
Top of page.
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.
32 ----- 1.363 31 ----- 1.358
30 ----- -0.361
29 ----- -2.953
28 -^-v- -7.852
27 -^-v- -8.635 26 -^-v- -8.638
25 -^-v- -8.744 24 -^-v- -8.744
23 -^-v- -10.26
22 -^-v- -11.48 21 -^-v- -11.48
20 -^-v- -13.27
19 -^-v- -21.17 18 -^-v- -21.17
17 -^-v- -22.38
16 -^-v- -179.1
15 -^-v- -190.9 14 -^-v- -190.9 13 -^-v- -190.9
12 -^-v- -191.0 11 -^-v- -191.0 10 -^-v- -191.0
9 -^-v- -191.2 8 -^-v- -191.2 7 -^-v- -191.2
6 -^-v- -249.3 5 -^-v- -249.3 4 -^-v- -249.3
3 -^-v- -2730. 2 -^-v- -2730. 1 -^-v- -2730.
Top of page.
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 = -1405.7037730942 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page