AMBIENTUM BIOETHICA BIOLOGIA CHEMIA DIGITALIA DRAMATICA EDUCATIO ARTIS GYMNAST. ENGINEERING EPHEMERIDES EUROPAEA GEOGRAPHIA GEOLOGIA HISTORIA HISTORIA ARTIUM INFORMATICA IURISPRUDENTIA MATHEMATICA MUSICA NEGOTIA OECONOMICA PHILOLOGIA PHILOSOPHIA PHYSICA POLITICA PSYCHOLOGIA-PAEDAGOGIA SOCIOLOGIA THEOLOGIA CATHOLICA THEOLOGIA CATHOLICA LATIN THEOLOGIA GR.-CATH. VARAD THEOLOGIA ORTHODOXA THEOLOGIA REF. TRANSYLVAN
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STUDIA CHEMIA - Ediţia nr.1 din 2011 | |||||||
Articol: |
DETERMINATION OF THE ABSOLUTE CONFIGURATION OF 3-AMINO-3-(TETRAHYDROFURAN) CARBOXYLIC ACID BY VIBRATIONAL CIRCULAR DICHROISM AND DFT CALCULATION. Autori: SHENGLI MA, SHERRY SHEN, ZHENGXU HAN, YIBO XU, HEEWON LEE, DHILEEPKUMAR KRISHNAMURTHY, CHRIS SENANAYAKE, NELU GRINBERG. |
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Rezumat: The absolute configuration of 3-amino-3-(tetrahydrofuran) carboxylic acid was determined using vibrational circular dichroism and DFT calculation. The conformation of 3-amino-3-(tetrahydrofuran) carboxylic acid in gas phase and aqueous solution was calculated, along with the vibrational circular dichroism (VCD) and infrared (IR) spectra. In addition, experimental VCD and IR spectra were collected in aqueous solution. Each calculated IR and VCD spectra was compared to the experimental spectra. The band assignment was unambiguously determined from the DFT calculation. Based on the calculation and the experimental data it was determined that the absolute configuration of the compound was (S)-enantiomer. Keywords: VCD, absolute configuration, THF amino acid, DFT |
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