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A theoretical study on the conformation of 3-phosphinoxido- and 3-phosphono-1,2,3,4,5,6-hexahydrophosphinine 1-oxides

✍ Scribed by Tamás Körtvélyesi; Melinda Sipos; György Keglevich

Publisher: John Wiley and Sons
Year: 2005
Tongue: English
Weight: 131 KB
Volume: 16
Category: Article
ISSN: 1042-7163
DOI: 10.1002/hc.20148

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✦ Synopsis

The title compounds (2 and 4) obtained by the diastereoselective hydrogenation of the corresponding 1,2,3,6-tetrahydrophosphinine oxides (1 and 3) were subjected to a detailed quantum chemical study. The possible chair conformers were calculated at the HF/6-31G * level of theory, according to which, the 1-phenyl-3-P(O)Y 2 -substituted products (2) exist in the trans 1 form, in which all substituents are equatorial. At the same time, the 1-ethoxy-3dialkylphosphono compounds (4) adopt the cis conformations, in which the 1-ethoxy group is axial and the 3-P(O)(OR) 2 moiety is equatorial. The major diastereomer (4-1) is cis 3 , in which the 5-methyl group is axial, while the minor one is cis 1 with an equatorial methyl substituent. It is noteworthy that the rotational position of the exocyclic P(O)Z 2 function affected the energy content of the chair conformer to a high extent. The possibility of the involvement of the twist conformers was also considered.

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