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A Hirshfeld interpretation of the charge, spin distribution, and polarity of the dipole moment of the open shell (3Sigma-) nitrogen halides: NF, NCl, and NBr.

We calculated the dipole moment function for the ground (3)Sigma(-)(m(S) = +1) state of the open shell molecules, NF, NCl, and NBr, and analyzed it in terms of the charge and spin distribution and the induced atomic dipoles using the Hirshfeld partitioning of the electron density. The smallest dipole moment (0.026ea(0)) obtains with NF, in which the atoms have the largest difference in electronegativity, while the dipole moments in NCl and NBr are 0.441ea(0) and 0.506ea(0), respectively. All dipoles have the N(-)X(+) polarity. In the sigma system alpha spin electrons flow from N to the halogen while beta spin electrons flow in the opposite direction and interestingly from both the sigma and the pi systems of the halogen to the sigma system of N. In NF the number of beta spins lost by F is essentially equal to the number of alpha spins gained and the atomic charges are essentially 0. The small dipole in NF is the result of a slight imbalance in the induced atomic dipoles. For NCl and NBr the halogen loses more beta spins than it gains alpha spins resulting in the polarity N(-)X(+). It is interesting that at equilibrium N gained electrons in the pi system while the halogen lost pi electrons relative to the separated atoms. This however is not back donation in the usual sense because the electrons gained by N have alpha spin while those lost by the halogen have beta spin. Detailed examination of the spin flow shows that the excess alpha electrons in the pi system of N come from an intra-atomic transfer from the N sigma system. The induced atomic dipole moments essentially cancel at all internuclear separations and the polarity of the dipole moment accurately reflects the molecular charge distribution.