TY - JOUR
T1 - Structures of the xylose-water complex
T2 - Energetics, transitions between conformers and spectroscopy
AU - Jin, Lin
AU - Simons, John P.
AU - Gerber, R. Benny
PY - 2011/12/15
Y1 - 2011/12/15
N2 - Structure optimization, ab initio molecular dynamics (AIMD) simulation of transitions between structures, vibrational self-consistent field (VSCF) calculations of vibrational spectra and infrared ion dip (IRID) experiments have been used to explore the potential energy landscape of isomeric xylose·H2O (and D2O). The VSCF predictions are in close correspondence with the experimental data but the spectra associated with their two low energy isomers are too similar to permit an unequivocal structural assignment. At cryogenic temperatures several low energy isomers could be 'frozen in' but at 300 K the AIMD simulations predict rapid transitions between them and in consequence, a highly fluxional system.
AB - Structure optimization, ab initio molecular dynamics (AIMD) simulation of transitions between structures, vibrational self-consistent field (VSCF) calculations of vibrational spectra and infrared ion dip (IRID) experiments have been used to explore the potential energy landscape of isomeric xylose·H2O (and D2O). The VSCF predictions are in close correspondence with the experimental data but the spectra associated with their two low energy isomers are too similar to permit an unequivocal structural assignment. At cryogenic temperatures several low energy isomers could be 'frozen in' but at 300 K the AIMD simulations predict rapid transitions between them and in consequence, a highly fluxional system.
UR - http://www.scopus.com/inward/record.url?scp=82555186949&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2011.11.008
DO - 10.1016/j.cplett.2011.11.008
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
AN - SCOPUS:82555186949
SN - 0009-2614
VL - 518
SP - 49
EP - 54
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -