Schupf Computational Chemistry Lab

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, 10, for F2 with the antibonding acceptor orbital, 95, for C1-F3 is 30.3 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for F2 with the antibonding acceptor orbital, 96, for C1-F4 is 30.3 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for F2 with the lone pair acceptor orbital, 8, for C1 is 105. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 94, for C1-F2 is 30.3 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 96, for C1-F4 is 30.3 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the lone pair acceptor orbital, 8, for C1 is 105. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 94, for C1-F2 is 30.3 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 95, for C1-F3 is 30.3 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F4 with the lone pair acceptor orbital, 8, for C1 is 105. 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. Only the spin up electron orbital energies are given.

21 ----- 3.733

20 ----- 3.021 19 ----- 3.017

18 ----- -1.387

17 -^--- -3.995

16 -^-v- -10.79

15 -^-v- -11.59 14 -^-v- -11.59

13 -^-v- -11.92 12 -^-v- -11.92

11 -^-v- -14.12

10 -^-v- -15.51 9 -^-v- -15.52

8 -^-v- -17.71

7 -^-v- -31.55 6 -^-v- -31.55

5 -^-v- -33.22

4 -^-v- -272.5

3 -^-v- -657.7 2 -^-v- -657.7 1 -^-v- -657.7

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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 = -337.6670502303 Hartrees

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CF3• radical

Donor Acceptor Interactions in the Best Lewis Structure

CF₃• radical