CNDO/2 calculations of the barriers to internal rotation in phosphorus containing radicals

Autor:	L. Ginet, Michel Geoffroy, Jacques Weber
Rok vydání:	1976
Předmět:	Radical Phosphorus Internal rotation General Physics and Astronomy chemistry.chemical_element Rotation Potential energy CNDO/2 Delocalized electron Unpaired electron chemistry Computational chemistry Physical chemistry Physical and Theoretical Chemistry
Zdroj:	Chemical Physics Letters. 41:507-512
ISSN:	0009-2614
Popis:	Spin-unrestricted CNDO/2 calculations for the radicals (OH) 2 (O)PCH 2 , (CH 3 ) 3 P + CH 2 and (CH 2 CH) 3 P + CH 2 are reported. In each case potential energy profiles for the rotation of the CH 2 group around the PC bond are calculated with optimization of the PC distance. The results show ( i ) that it it essential to introduce d-orbital participation on phosphorus, (ii) that the height of the barrier to internal rotation depends critically on the symmetry of phosphorus environment, and (iii) that the delocalization of the unpaired electron to the phosphorus nucleus is very small.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1ddbdf592e854b00fdd2a21ae194e10b https://doi.org/10.1016/0009-2614(76)85405-x Zobrazit plný text záznamu