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Theoretical conformational analysis of methoxydifluorophosphine, CH3O-PF2

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

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
482 KB
Volume
29
Category
Article
ISSN
0009-2614

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✦ Synopsis

A theoretics! conformational analysis (within the CNDO/Z approximation) of CH30-PF2 rsvcaled the esistence of twoga~ck equivalent prefcrrcd conformations, in divgreement with Schivendeman's interpretation of microwave spectra. The barrier to internal rotation for the methyl group is found to be low (1.2 kcsi/rnoIe). The use of Pap!e's energy partitioning shows that the variations of total energy as a function of the rotations around the P-O and C-C bonds are mainly determined by th;: spatial X'(P...H) interaction term between the phospherus atom and the three hydrogens of the methyl group.'

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