CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Hydrogen bonding interactions between alpha-, beta-glucose and methacrylic acid
ZAHRA SHARIATINIA; MAURICIO F. ERBEN; CARLOS O. DELLA V¨¦DOVA; MAJID ABDOUS; SAMAN AZODI
Lugar: New York; Año: 2011 vol. 22 p. 1347 - 1347
Intermolecular interactions between a-, b-glucose and methacrylic acid (MAA) have been investigated. Twenty-two possible conformations have been optimized at the DFT(B3LYP) level of theory with the 6-31G(d) basis set. The geometrical parameters for the most stable configurations of hydrogen bonding sites in the optimized systems have been determined. The binding energies ¦¤Ebind have been calculated at the MP2/6-311++G(d,p) level of approximation taking into account the basis set superposition error (BSSE) and the zero-point vibrational energies corrections. Results indicate that the most stabilized complexes form hydrogen bonds either through carboxylic and hemiacetal oxygen atoms acting as proton acceptors. Both, a-, b- anomers are studied in the pyranose six-membered ring. In all complexes the nuclear quadrupole coupling constants (c) for 17O nuclei were obtained about 10.0 MHz, while for the 2H atoms they vary from ¡Ö200.0 to ¡Ö350.0 kHz.