Kinetics of conformational transitions in chain molecules

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Abstract
©1980 American Institute of PhysicsThe electronic version of this article is the complete one and can be found online at: http://link.aip.org/link/?JCPSA6/72/5489/1DOI:10.1063/1.438965A theory is developed for the rate of conformational transitions (transgauche) of bonds in chain molecules, such as alkanes and polymers. This is a multidimensional extension of Kramers' reaction rate theory. Central to the understanding of how changes in the chain's geometry affect transition rate is the determination and examination of the reaction coordinate. The reaction coordinate is a localized mode; i.e., the rotational motion of the transforming bond is accompanied by motion in neighboring bonds, but this motion diminishes with distance. Comparison is made between the calculated rates and those determined by Brownian molecular dynamics simulations