Conformational studies of β-D-1,4'-xylan

Abstract

The nonbonded interaction energy was computed for xylobiose and xylan as a function of the dihedral angles (φ,Ψ). The energy maps indicate that interactions higher than the second neighbor are negligible. Of the four possibilities, the left-handed helical conformation with (φ,Ψ) = (63°,25°) is of the lowest energy. The hydrogen bond search and the energy maps reveal that the xylan helix is stabilized mainly by van der Waals forces. The allowed region map shows that the freedom of rotation of the monomer units in cellulose is more restricted than that of the monomer units in xylan, because of the presence of the - CH₂OH group in the former. The intramolecular hydrogen bond of the O₅ ... O₃' type is stronger in cellulose.