Abstract

Bonding (NLMO bond orders and Bader's topographical analysis), energetic (homodesmotically computed stabilization energies), and magnetic (diamagnetic susceptibility exaltation and NICS) analyses for closo-1,5-X2B3Y3 (X = N, CH, P, SiH; Y = NH2, CH3, H) reveal the skeletal bonding to be decided by boron substituents.

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