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The acetylated and phthaloylated cellotetraose unit (CTAP) composed of four 1,4-linked β-D-glucose units, which is a representative part of CAP was created in Quanta 2000 [ 29 ] as described before [ 8 ] . CTAP was minimized by the steepest descent method followed by the adopted basis Newton-Raphson (ABNR) method.
A cellulose chain consisting of one cellotetraose unit (composed of four 1,4-linked β-D-glucose units) was created in Quanta [ 22 ] and 50% of the hydroxyl groups at positions 2- and 3- were modified to acetyl ester and 25% of the hydroxyl groups at position 6 were modified to phthaloyl ester [ 1 23 ] . The acetylated and phthaloylated cellotetraose structure (CTAP) was minimized by the steepest descent method followed by the adopted basis Newton-Raphson (ABNR) method.