Abstract
Using standard ab initio methods the electronic structure and optimal geometries of cyclo-(NPX 2) 3 with X= H, F, Cl are investigated in various DZP basis sets with different number of polarisation d functions on P atoms. The bonding between p orbitals on N and d orbitals on P atoms is symmetry forbidden and out-of-plane π as well as in-plane π′ bonds are mediated by p orbitals exclusively. Energy variation of molecular orbitals due to our basis sets variation is comparable with that caused by different X substituents. The d functions on P atoms do not correspond to their d orbitals but they are necessary for appropriate description of electronic structure and geometry characteristics of the compound.
Published Version
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