Aminophosphaethyne (PCNH2) and its isomers

✍ Scribed by Ludmila Ermolaeva; Alexey Ionkin

• Publisher: John Wiley and Sons
• Year: 1992
• Tongue: English
• Weight: 270 KB
• Volume: 3
• Category: Article
• ISSN: 1042-7163
• DOI: 10.1002/hc.520030419

✦ Synopsis

The potential energy hypersuvface of the conwrsion of aminophosphaethyne (1) to 1 -aza-3-phosphaallene (2) has been studied with the MNDO method. The interconversion includes five intermediate species. The structure and energy of 1 and its isomers produced by a hydrogen shift h a w been calculated also with ab initio molecular orbital theory by a split valence basis set including a polarization function at the P atom. The results reueal that all the isomers are equilibrium structures. The ab initio calculation predicts the carbenaazaphosphirane 3 to be the intermediate lowest in energy. It is suggested that a carbene (3), phosphinidene (4) or azaphosphirene (5) are responsible for the l-aza-2,4-diphosphob formation.