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The butane condensed matter conformational problem.

TitleThe butane condensed matter conformational problem.
Publication TypeJournal Article
Year of Publication2010
AuthorsWeber, ACJ, de Lange, CA, W. Meerts, L, Burnell, EE
JournalChemical Physics Letters
Volume496
Pagination257 - 262
Date Published2010///
ISBN Number0009-2614
Keywordsbutane condensed matter conformational problem NMR
Abstract

From the dipolar couplings of orientationally ordered n-butane obtained by NMR spectroscopy we have calcd. conformer probabilities using the modified Chord (Cd) and Size-and-Shape (CI) models to est. the conformational dependence of the order matrix. All calcn. methods make use of Gaussian 03 structures for the gauche and trans conformers. Calcns. were performed for both the Rotational Isomeric State (RIS) approxn., as well as a continuous gas-phase potential for the dihedral angle rotation. Conformational probability distribution functions for butane as a solute in the ordered liq.-crystal solvent are obtained. [on SciFinder(R)]