The title compound, C(28)H(22)O(6)S(2)·2C(6)H(13)N·2H(2)O, was prepared by the reaction of a Wittig reagent and 2-formyl-benzene-sulfonic acid. The main molecule lies about an inversion centre at the midpoint of the C-C bond between the inner benzene rings. The mol-ecular conformation is stabilized by intramolecular hydrogen bonds. The crystal structure is further stabilized by O-H⋯O and N-H⋯O ...

Explicit-solvent molecular dynamics simulations (50 ns, 300 K) of the eight reducing glucose disaccharides (kojibiose, sophorose, nigerose, laminarabiose, maltose, cellobiose, isomaltose, and gentiobiose) have been carried out using the GROMOS 45A4 force field (including a recently reoptimized carbohydrate parameter set), to investigate and compare their conformational preferences, intramolecul...

The ir-spectra in the N-H stretching region of Piv-Pro-NHMe and Boc-Pro-NHMe have been studied in carbon tetrachloride and chloroform solutions over a wide range of concentrations. Based on the concentration dependence of the N-H stretching bands, i t has been shown that the characteristic N-H stretching band due to the C7 intramolecular hydrogen bond is around 3335 cm-'. Intermolecular hydroge...

The conformational populations of cis-1,3-cyclopentanedicarboxylic acid (1) and its mono- and dianion were established in DMSO solution by comparing the vicinal proton–proton coupling constants (3J(HH)) obtained in solution to their theoretical counterparts. Geometries used for 3J(HH) theoretical estimation (using Karplus-type equations) were obtained from optimized structures at the B3LYP/6-31...

Stereo-selectively synthesized 1,3-poly-alcohols are introduced as low-dimensional spectroscopic model systems for molecular dynamics in hydrogen-bonded networks. The molecular and vibrational structures of the artificial networks are studied by means of density functional theory. The flexibility of the networks and the time scales associated with hydrogen-bond breakage and formation are invest...

The equilibrium for formation of the intramolecular hydrogen bond (KHB) in a series of substituted salicylate monoanions was investigated as a function of delta pKa, the difference between the pKa values of the hydrogen bond donor and acceptor, in both water and dimethyl sulfoxide. The dependence of log KHB upon delta pKa is linear in both solvents, but is steeper in dimethyl sulfoxide (slope =...