title: Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents.
abstract: Glucopyranose is the most stable form of glucose in solution. Identification of molecular structure of glucopyranose is very important because of its biological and synthetic significance; it is not an easy task because of the large number of possible configurations. Relative energies of exocyclic hydroxymethyl rotamers and α-β anomers of D-glucopyranose have been determined at the reference MP2/6-31G(d,p) level geometry by ab initio calculations at the infinite basis set limit of MP2 approach and with inclusion of CCSD(T) correction term evaluated with the aug-cc-pVDZ basis set in vacuum, water, dimethylsulfoxide, tetrahydrofurane and ethanol. The infinite basis set limit of MP2 level was determined by two point extrapolation using aug-cc-pVTZ and aug-cc-pVQZ basis sets. Solvent effects, relative energies and binding energies have been considered applying explicit calculations and implicit solvent models.
authors.affiliation: Faculty of Science and Literature, Department of Chemistry, Balikesir University, Balikesir, Turkey. sedatk@balikesir.edu.tr
authors.forename: Sedat
authors.initials: S
authors.lastname: Karabulut
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D005947:Glucose / Q000737:chemistry*; D007536:Isomerism; D008958:Models, Molecular; D012997:Solvents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D012997:Solvents; D014867:Water; D005947:Glucose