Publication
Chemical Physics Letters
Paper

Study of the electronic structure of molecules. Barriers to internal rotation in polynucleotide chains

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Abstract

The barrier to internal rotation for the φ″ angle (using Olson and Flory's notation) in the sugar-phosphate-sugar complex, C10H19O8P, has been obtained from ab initio computations. The barrier height at φ″ = 60° is 4.5 kcal/mole, at φ″ = 180° is 3.3 kcal/mole and at φ″ = 310° is 7.5 kcal/mole. The corresponding minima at φ = 0°, 120° and 240° have depths of 1.3 kcal/mole, 3.3 kcal/mole and 3.1 kcal/mole, respectively. The aim of this work is to start testing the validity range of empirical or highly approximate technqiues aimed at the configurational analysis in polymeric materials. © 1973.

Date

01 May 1973

Publication

Chemical Physics Letters

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