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Sweetness-Vibrational Spectra Relationship in Aldopyranoses and Sucrose/Galactosucrose System

Pietrzycki W.

Polish Journal of Chemistry

2003

Vol. 77 / nr 9

1163-1173

Correlation of the RS relative sweetnesses of 6 aldopyranoses, maltose and lactose on the structures of their PM3 vibrational spectra are analysed. The QSAR correlations of log(RS) versus squares of _(OH) stretching, _(COH) bending and T(OC) torsion calculated frequencies are examined. High correlations are found for _2(4-OH), _2(4-COH) and T2(4-OC) parameters, so the corresponding vibrations are called "sweet vibrations". Computational QSAR procedure with two _2(O-H) vibrational parameters is applied to localize AH,B Shallenberger glycophore. The high correlation reached by author for _(4-OH) and _(3-OH) frequencies makes agree 4-OH, O-3 structure with AH,B glycophore. It allows to recover B = O-3 subsite, which is inactive in aldopyranoses due to electrostatic model. Analysis of the PM3 vibrational spectra of sucrose, galactosucrose and their chlorodeoxy derivatives is carried out. Based on QSAR procedure with four _2(O-H) vibrational parameters one can define Nofre-Tinti four-subsite sweetener in sucrose and galactosucrose molecules. Computations indicate for contribution of 4-OH, 3-OH pyranose groups and 1'-OH, 6'-OH fructofuranose groups. It speaks well for XH1, B2, E1, E4 sweetener in the sucrose/galactosucrose structure.