Abstract
The origin of the large XOX and XNX bond angles in molecules and ions containing polyatomic groups X headed by second (or later) row atoms, and/or in which the header atom W carries a substantial partial positive charge, is investigated by ab initio molecular orbital calculations. The widening of the angles is found to be due to steric clashes between the X groups which arise when the OX bond lengths contract, rather than to arise from the requirements for bonding by the d orbitals. The effects do not occur unless the pi electron donor atom is drawn from the first row. The geometries of some XOOX and X 2NNX 2 systems are also discussed.
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