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- W2019470587 abstract "Vibrational circular dichroism (VCD) spectra of chiral α-hydroxy acids and related molecules have been investigated in the hydrogen stretching and midinfrared regions to probe factors influencing the VCD intensity of methine and hydroxyl stretching and bending motions. Ab initio calculations were carried out to identify low energy conformers and to calculate VCD intensity with the vibronic coupling VCD theory, utilizing DFT normal modes and geometry. Large methine stretching VCD intensity was correlated with the presence of an oxygen at the chiral center in conjunction with an O=C-C*-O dihedral angle near 0°. Vibrational transition current density plots for the methine stretch in deuteriated methyl lactate reveal angular and circulatory charge flow consistent with the positive rotational strength for the S-enantiomer." @default.
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- W2019470587 date "1998-01-01" @default.
- W2019470587 modified "2023-10-18" @default.
- W2019470587 title "CH-stretching vibrational circular dichroism of α-hydroxy acids and related molecules" @default.
- W2019470587 doi "https://doi.org/10.1063/1.55859" @default.
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