Ab initio MO-LCAO SCF calculations have been carried out for the experimental pyramidal geometry of NCl3. Bonding and electronic structure are discussed on the basis of a population analysis, and the importance of the N 2pz is pointed out. Calculations for a planar geometry give an optimal bond length of 1.69 Å and demonstrate the importance of the π-electrons for the inversion barrier.
K. Faegri and W. Kosmus, J. Chem. Soc., Faraday Trans. 2, 1977, 73, 1602 DOI: 10.1039/F29777301602
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