Title: AB INITIO TREATMENT OF A PHOSPHORUS COORDINATE, TRIGONAL BIPYRAMIDAL TO PENTAFLUORIDE-PYRIDINE REACTION SQUARE PYRAMIDAL TO OCTAHEDRAL
Abstract: Abstract Ab initio calculations of the interaction of pyridine with PF5 show that the initial trigonal bipyramidal geometry isomerizes to a square pyramid before forming an octahedron as pyridine enters the coordination sphere. The calculated reaction trajectory mimics that found for sulfur donor actions in cyclic pentaoxyphosphoranes where X-ray studies show a range of geometries toward increasing octahedral character from a square pyramid as the P-S interaction increases. It is concluded that inclusion of the donor atom as part of a cyclic system does not control the observed geometrical changes on going from five- to six-coordinate phosphorus.
Publication Year: 1997
Publication Date: 1997-04-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 6
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