Chiral allenes: theoretical VCD and IR spectra

The theoretical geometries, rotational constants, VCD, and IR spectra for the chiral ( S)-HXCCCFH (X=F, Cl, Br) allene molecules were calculated at the B3PW91/aug-cc-pVTZ level. We have shown that there is plausible adequacy between IR spectrum of ( S)-1,3-difluoroallene molecule calculated at B3P...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 635; no. 1; pp. 151 - 159
Main Authors Rode, Joanna E, Dobrowolski, Jan Cz
Format Journal Article
LanguageEnglish
Published Elsevier B.V 18.09.2003
Subjects
Allenes
Chirality
DFT
VCD
Allenes
IR
DFT
Chirality
VCD
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Summary:The theoretical geometries, rotational constants, VCD, and IR spectra for the chiral ( S)-HXCCCFH (X=F, Cl, Br) allene molecules were calculated at the B3PW91/aug-cc-pVTZ level. We have shown that there is plausible adequacy between IR spectrum of ( S)-1,3-difluoroallene molecule calculated at B3PW91/aug-cc-pVTZ level and experimental spectra of the racemate system. For the other molecules studied, the experimental spectra were not published, yet, although, some results reported earlier for alkilohalogenoallenes are in line with our findings. The halogen influence on the VCD and IR spectra of the studied molecules is discussed.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(03)00414-7