Theoretical study on the polar characters and P-N bond properties of the iminophosphoranes R3PNH with R = CH3 and Cl

Authors
Lu, WC
Citation
Wc. Lu, Theoretical study on the polar characters and P-N bond properties of the iminophosphoranes R3PNH with R = CH3 and Cl, CHIN J ST C, 19(6), 2000, pp. 444-448
Citations number
5
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
02545861 → ACNP
Volume
19
Issue
6
Year of publication
2000
Pages
444 - 448
Database
ISI
SICI code
0254-5861(200011)19:6<444:TSOTPC>2.0.ZU;2-4
Abstract
The iminophosphoranes R3PNH(R=CH3, and Cl) were theoretically studied by ab initio calculations at the B3LYP/6-31G** level. The calculated results sho w that these two iminophosphoranes have much difference in their P - N bond properties, polar characters and molecular orbitals. It is shown that the polarity of CH3P = NH and its P - N bond is much stronger than Cl3P = NH. T hus CH3P = NH would be the better aza-Wittig reactant compared to Cl3P = NH .