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Structure and Dynamics of Water Confined in Dimethyl Sulfoxide
Author(s) -
Wulf A.,
Ludwig Ralf
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500425
Subject(s) - chemistry , dimethyl sulfoxide , deuterium , hydrogen bond , monomer , molecule , solvent , relaxation (psychology) , molecular dynamics , yield (engineering) , deuterium nmr , nuclear magnetic resonance spectroscopy , computational chemistry , infrared spectroscopy , crystallography , organic chemistry , materials science , atomic physics , psychology , social psychology , physics , metallurgy , polymer
We study the structure and dynamics of hydrogen‐bonded complexes of H 2 O/D 2 O and dimethyl sulfoxide (DMSO) by infrared spectroscopy, NMR spectroscopy and ab initio calculations. We find that single water molecules occur in two configurations. For one half of the water monomers both OH/OD groups form strong hydrogen bonds to DMSO molecules, whereas for the other half only one of the two OH/OD groups is hydrogen‐bonded to a solvent molecule. The H‐bond strength between water and DMSO is in the order of that in bulk water. NMR deuteron relaxation rates and calculated deuteron quadrupole coupling constants yield rotational correlation times of water. The molecular reorientation of water monomers in DMSO is two‐and‐a‐half times slower than in bulk water. This result can be explained by local structure behavior.