Theoretical and experimental studies of the barrier to amine rotation in creatinine: influence of solvation models and explicit solvation

TitleTheoretical and experimental studies of the barrier to amine rotation in creatinine: influence of solvation models and explicit solvation
Publication TypeJournal Article
Year of Publication1997
AuthorsCraw, JS, Hillier IH, Morris GA, Vincent MA
JournalMolecular Physics
Volume92
Pagination421-427
ISBN Number0026-8976
Accession NumberWOS:A1997YC60700010
Abstract

The barrier to rotation about the C-N(H-2) bond in creatinine in aqueous environments has been studied experimentally, by means of NMR spectroscopy, and theoretically, employing a number of models based upon explicit solvation and continuum descriptions. The measured barrier to rotation (13 kcal mol(-1)) is obtained only if an explicit solvent is included in calculations on a supermolecule model; the use of a continuum model alone predicts a barrier (9 kcal mol(-1)), considerably smaller than the experimental value.

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