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Theoretical conformational analysis (CNDO/2 method) and electronic structure of BIS(Difluorophosphino) ether, F2POPF2

✍ Scribed by G. Robinet; J.-F. Labarre; C. Leibovici

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
483 KB
Volume
26
Category
Article
ISSN
0009-2614

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✦ Synopsis

The conformational analysis of FzPOPFa is investigated within the framework of the CNDO/Z approximation using the geometrical electron diffraction sets B and C proposed by Arnold and Rankin. The first one appears to be preferential on the basis of the criterion of minimal energy. The theoretical (20, 120) preferred conformation is very close to the experimental one (56.2, 122.0) because of the flexibility of the molecule, as demonstrated by the smooth trend of the energy map around the potential well. Such a conformation has no symmetry elements as a result of a medley of numerous energy terms. Therefore, FaPOPFl appears to be one of the scarce molecules in nature which has 6y ifreVsuch a lack of symmetry.

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