Ab Initio Studies of Molecular Structures and Energetics. 4. Hexacoordinated NF6-and CF6(2-) Anions

摘要

Quantum theoretical computations predicted the structural stabilities of twounique hexacoordinated species, NF6(-) and CF6(2-). Both were found to be of O(h) symmetry with six distinct linkages to the central atom. The energies, equilibrium molecular structures, and vibrational frequencies of both species were computed employing the second-order perturbation approximation (MP2) for the energy. Hypervalent, Anions, Ab Initio, Carbon fluoride anion, Structural stability, Reprints, Electron distribution, Molecular structure, Nitrogen fluoride anion. (tg)