Coordinence 2 du phosphore: étude quantochimique des systèmes P=N et P=C
Open Access
- 1 July 1983
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 61 (7) , 1371-1378
- https://doi.org/10.1139/v83-240
Abstract
Using abinitio valence double zeta as a basis, a quantum-chemical approach was developed for the models HP=NH and PH=CH2. The geometric parameters were determined by a variable metrics minimization process.The 2pπ–3pπ bond forces for P=N and P=C were estimated by evaluating the barriers obtained by a 90° rotation of one part of the molecule with respect to the other. The essential correlation effect was considered and a rigourous RHF formalism was used to determine the state at 90° of lower energy.Different electronic characteristics were found for both motives and according to these results, their reaction behaviour was interpreted: dimerization, addition of polar reactants, and protonation site for HP=NH.Keywords
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