ANISOTROPIC REPULSION IN COMPLEXES B-CENTER-DOT-CENTER-DOT-CENTER-DOT-CL-2 AND B-CENTER-DOT-CENTER-DOT-CENTER-DOT-HCL - THE SHAPE OF THE CHLORINE ATOM-IN-A-MOLECULE

摘要

Modelling of the repulsion potential around a Cl centre in HCl, Cl-2 and ClF predicts a systematic shortening of about 1 bohr in the effective van der Waals radius for end-on approach to bare Cl compared with approach to Cl shielded by H. This is in agreement with the experimental average of 0.53(7) Angstrom for the difference in weak-bond lengths between B ... HCl and B ... Cl-2, and allows a consistent electrostatic picture of the bonding in both series. [References: 25]