Electronic structure of the chlorine pseudohalides ClNCO and ClNNN
- 1 January 1976
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 72, 802-806
- https://doi.org/10.1039/f29767200802
Abstract
The electronic structure of the ground states of chlorine isocyanate and chlorine azide is investigated using ab initio LCAO–MO–SCF calculations with a moderately large basis. The difference in strength of the Cl—N bond for the two compounds is found to be caused by a greater contribution from the N s orbital of the azide. The calculations also show that the total charge on chlorine in these compounds is positive.Keywords
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