<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="6.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Craw, J. S.</style></author><author><style face="normal" font="default" size="100%">Hillier, I. H.</style></author><author><style face="normal" font="default" size="100%">Morris, Gareth A.</style></author><author><style face="normal" font="default" size="100%">Vincent, M. A.</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Theoretical and experimental studies of the barrier to amine rotation in creatinine: influence of solvation models and explicit solvation</style></title><secondary-title><style face="normal" font="default" size="100%">Molecular Physics</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">1997</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%"><Go to ISI>://WOS:A1997YC60700010</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">3</style></number><volume><style face="normal" font="default" size="100%">92</style></volume><pages><style face="normal" font="default" size="100%">421-427</style></pages><isbn><style face="normal" font="default" size="100%">0026-8976</style></isbn><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">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.</style></abstract><accession-num><style face="normal" font="default" size="100%">WOS:A1997YC60700010</style></accession-num><notes><style face="normal" font="default" size="100%">Times Cited: 4</style></notes></record></records></xml>