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• W1996210232 abstract "Halogenoazetidinones are important as synthetic intermediates for preparation of halogen β-lactam (2-azetidinone) antibiotics and as building blocks for carbohydrates and amino acids. In this paper, we consider the influence of the halogen atom, substituted at the C4 position of the 2-azetidinone ring, on the geometry, IR, Raman, and vibrational circular dichroism spectra. The vibrational spectra were calculated for the chiral 4-(R)-X-2-azetidinone (X=F, Cl or Br) molecules at the B3PW91/aug-cc-pVTZ level. It was shown that the geometry of the molecules studied do not change much upon the change of the halogen atom. In case of the vibrational spectra, the position but even more the intensities depend strongly on the kind of halogen substituent." @default.
• W1996210232 created "2016-06-24" @default.
• W1996210232 creator A5045864347 @default.
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• W1996210232 date "2003-06-01" @default.
• W1996210232 modified "2023-09-26" @default.
• W1996210232 title "Density functional IR, Raman, and VCD spectra of halogen substituted β-lactams" @default.
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• W1996210232 doi "https://doi.org/10.1016/s0022-2860(03)00121-2" @default.
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