Abstract:
:1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxypropane, compound B, is a product obtained in the degradation of the anesthetic Sevoflurane. Enantiopure (+)-B was investigated using vibrational circular dichroism (VCD). Experimental absorption and VCD spectra of (+)-B in CDCl(3) solution in the 2,000-900 cm(-1) region are compared with the ab initio predictions of absorption and VCD spectra obtained from density functional theory using B3LYP/6-31G* basis set for different conformers of (S)-1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxypropane. This comparison indicates that (+)-B is of the (S)-configuration in CDCl(3) solution, in agreement with previous literature results. Our results also indicate that this compound adopts six predominant conformations in CDCl(3) solution.
journal_name
Chiralityjournal_title
Chiralityauthors
Wang F,Polavarapu PL,Schurig V,Schmidt Rdoi
10.1002/chir.10106subject
Has Abstractpub_date
2002-08-01 00:00:00pages
618-24issue
8eissn
0899-0042issn
1520-636Xjournal_volume
14pub_type
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