Frank Mallory, Chemistry, “Intramolecular and Intermolecular Contributions to the Barriers for Rotation of Methyl Groups in Crystalline Solids: Electronic Structure Calculations and Solid-State NMR Relaxation Measurements”

Posted May 16th, 2013 at 10:51 am.

in Journal of Organic Chemistry, 76, pages 5170-5176, July 1, 2011.

ABSTRACT: The rotation barriers for 10 different methyl groups in five methyl-substituted phenanthrenes and three methyl-substituted naphthalenes were determined by ab initio electronic structure calculations, both for the isolated molecules and for the central molecules in clusters containing 8-13 molecules. These clusters were constructed computationally using the carbon positions obtained from the crystal structures of the eight compounds and the hydrogen positions were obtained from electronic structure calculations.

Co-Authors: Xianlong Wang, Peter A. Beckmann, Clelia W. Mallory, Arnold L. Rheingold, Antonio G. DiPasquale, and Patrick J. Carroll

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