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- W2116721299 endingPage "10818" @default.
- W2116721299 startingPage "10818" @default.
- W2116721299 abstract "The IR low-temperature Ar and Kr matrix spectra of L-isoserine were registered for the first time and interpreted by means of the anharmonic DFT frequencies calculated at the B3LYP/aug-cc-pVTZ and B3LYP/aug-cc-pVDZ levels. 54 L-isoserine conformers were predicted to be stable at the B3LYP/aug-cc-pVDZ level. Population of the 8 most stable conformers was based on the QCISD/aug-cc-pVDZ energies, corrected for thermal anharmonic factors obtained at the B3LYP/aug-cc-pVDZ level. We found several conformers to be present in the measured matrices and conformer 1 to be dominating. Presence of the conformer 2 is well confirmed by the ν(CO) band at 1790 cm−1 and two bands at 1380 and 1350 cm−1. Presence of the conformer 4 is quite well confirmed by the ν(C–O) bands at 1120 and 1095 cm−1. Slightly weaker arguments are found for the observation of conformers 6 and 3. Calculations on 54 neutral and 5 zwitterionic conformers in water at the IEF-PCM/B3LYP/aug-cc-pVDZ level suggest that one neutral and one zwitterionic conformer co-exist in the aqueous environment. The crystal structure of L-isoserine was solved by X-ray diffraction analysis. The compound crystallizes without solvent in the chiral P21212 space group. The asymmetric unit contains a single molecule. The molecule is in its zwitterionic form with the CH2–NH3 side chain in the gauche conformation with respect to the hydroxyl group and in the anti conformation with respect to the carboxylate group. The structure of L-isoserine is dominated by a set of intermolecular hydrogen bonds. The strongest one appears between the OH and COOH groups of two neighbouring molecules: the O⋯H contact is of 1.66(2) Å, which is amongst the shortest H-bonds of this kind observed in amino acid crystal structures." @default.
- W2116721299 created "2016-06-24" @default.
- W2116721299 creator A5040577451 @default.
- W2116721299 creator A5045864347 @default.
- W2116721299 creator A5078009239 @default.
- W2116721299 creator A5078239137 @default.
- W2116721299 creator A5080226074 @default.
- W2116721299 creator A5085842577 @default.
- W2116721299 date "2010-01-01" @default.
- W2116721299 modified "2023-10-17" @default.
- W2116721299 title "IR low-temperature matrix, X-ray and ab initio study on l-isoserine conformations" @default.
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