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

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....

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Veröffentlicht in:	Journal of organic chemistry 2011-07, Vol.76 (13), p.5170-5176
Hauptverfasser:	Wang, Xianlong, Beckmann, Peter A, Mallory, Clelia W, Rheingold, Arnold L, DiPasquale, Antonio G, Carroll, Patrick J, Mallory, Frank B
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Condensed benzenic and aromatic compounds Crystallization Electrons Exact sciences and technology Magnetic Resonance Spectroscopy Molecular Conformation Molecular Structure Naphthalenes - chemistry Organic chemistry Phenanthrenes - chemistry Preparations and properties Quantum Theory Rotation Stereoisomerism
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