Vibrational Raman and Raman Optical Activity (VROA) spectra have been obtained {\em{ab initio}} for various conformations of D-lactic acid, D-lactate and D-glyceraldehyde. The calculations have been carried out at linear response self consistent field level. The VROA spectra have been found to be very sensitive to the conformational changes. The VROA parameter of the stretching vibration of the carbonyl group is shown to be a promising parameter for structural investigations since it changes sign when a short internal hydrogen bond OH...OC is formed. Raman spectra do not exhibit such sensitivity to the molecular conformation, although an analysis of the stretching vibrations of the hydroxyl group can also be helpful in localizing internal hydrogen bonds.
The Vibrational Raman and Raman Optical Activity Spectra of D-lactic acid, D-lactate, and D-glyceraldehyde: ab initio calculations.
Rizzo A;
2002
Abstract
Vibrational Raman and Raman Optical Activity (VROA) spectra have been obtained {\em{ab initio}} for various conformations of D-lactic acid, D-lactate and D-glyceraldehyde. The calculations have been carried out at linear response self consistent field level. The VROA spectra have been found to be very sensitive to the conformational changes. The VROA parameter of the stretching vibration of the carbonyl group is shown to be a promising parameter for structural investigations since it changes sign when a short internal hydrogen bond OH...OC is formed. Raman spectra do not exhibit such sensitivity to the molecular conformation, although an analysis of the stretching vibrations of the hydroxyl group can also be helpful in localizing internal hydrogen bonds.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
