Theoretical study of the lactic acid-water system: importance of two- and three-body interactions.
Optimal structures, interaction energies, harmonic and anharmonic vibrational frequencies, and NMR chemical shifts of the dimers LA...H(2)O and trimers LA...(H(2)O)(2) (where LA is lactic acid) have been determined from the second-order Møller-Plesset perturbation theory and B3LYP with the aug-cc-pVDZ calculations. The nature of the pairwise and nonadditive three-body interactions was investigated by the SAPT method. As revealed by SAPT analysis, the main two-body binding contributions in the LA...H(2)O dimers and LA...(H(2)O)(2) trimers result from a delicate balance of the attractive and repulsive terms. The three-body nonadditivity for LA...(H(2)O)(2) is stabilizing and dominated by the exchange and induction effects but small.
Smaga
Artur
A
Department of Chemistry, Warsaw University, Pasteur Street 1, 02-093 Warsaw, Poland.
Sadlej
Joanna
J
D019281:Dimerization; D019344:Lactic Acid / Q000737:chemistry*; D008956:Models, Chemical; D013057:Spectrum Analysis; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D014867:Water; D019344:Lactic Acid