Abstract
Abstract The MNDO approximation was used to study energy, structural and electronic effects of the donor-acceptor P←N bonding in XPF3·NH3 complexes simulating phosphatranes. The effects of substituents at the phosphorus on the P←N bonding can be rationalized by changes in the acceptor properties of the low-lying unoccupied MO localized at the phosphorus. Addition of a proton to the substituent X in the XPF3 molecules (X=lone pair, O) leads to distortion energy reduction due to increasing FPF bond angles in the P←N bonding in the model complexes.
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