Theoretical studies on the conformation of aldohexopyranoses

Rao, V. S. R. ; Vijayalakshmi, K. S. ; Sundararajan, P. R. (1971) Theoretical studies on the conformation of aldohexopyranoses Carbohydrate Research, 17 (2). pp. 341-352. ISSN 0008-6215

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The σ-charges on various atoms in aldohexopyranoses have been computed by using the MO-LCAO method of Del Re. The potential energy of sixteen aldohexopyranoses in the C1 (D) and 1C (D) conformations have also been calculated. Minimization of the energies of these conformations have been studied by suitably tilting the axial substituents. Considerable release of strain is achieved when tilts of about 4.5° and 3° are given for the axial CH2OH and the axial OH groups respectively, involved in the Hassel-Ottar effect. The calculated energy-values not only explain the favored conformations assigned from n.m.r. studies but are also found to be in fairly good agreement with the energy values assigned by Angyal.

Item Type:Article
Source:Copyright of this article belongs to Elsevier Science.
ID Code:53041
Deposited On:04 Aug 2011 14:51
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