DFT study of vibrational circular dichroism spectra of D-lactic acid-water complexes

This paper presents a discussion of the interaction energies, conformations, vibrational absorption (VA, harmonic and anharmonic) and vibrational circular dichroism (VCD) spectra for conformers of monomeric chiral d(-)-lactic acid and their complexes with water at the DFT(B3LYP)/aug-cc-pVDZ and DFT(...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2006-01, Vol.8 (1), p.101-113
Hauptverfasser:	SADLEJ, Joanna, DOBROWOLSKI, Jan Cz, RODE, Joanna E, JAMROZ, Michat H
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Circular Dichroism Exact sciences and technology General and physical chemistry Lactic Acid - chemistry Lactic Acid - metabolism Models, Chemical Models, Molecular Stereoisomerism Water - chemistry Water - metabolism
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