Abstract
A method of atom-atom potentials (allowing for non-valency, torsional and electrostatic interactions and for deformations of valence angles) has been used to investigate conformational states of poly-N-vinylpyrrolidone macromolecules. A planar trans-zigzag and 2 1 L and 2 1 R helices are preferred for the syndiotactic chains. A feature of polyvinylpyrrolidone chains is the possible realization of two loose helices with a large turn radius ( zL and zR) along with 3 1 L and 3 1 R helices that are typical of a variety of — CH 2CHR — type vinyl polymers. Barriers and paths have been estimated for conformational transitions of polyvinylpyrrolidone macromolecules. It is shown that conformational transitions do not greatly influence the pyrrolidone ring shape. Electrostatic interactions in the chain do have a definite effect on the hierarchy of conformational states of polyvinylpyrrolidone.
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