Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?
Identifieur interne : 000E26 ( Main/Exploration ); précédent : 000E25; suivant : 000E27Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?
Auteurs : Yunwen Tao [États-Unis] ; Wenli Zou [États-Unis] ; Junteng Jia [République populaire de Chine] ; Wei Li [République populaire de Chine] ; Dieter Cremer [États-Unis]Source :
- Journal of chemical theory and computation [ 1549-9626 ] ; 2017.
Abstract
The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 different types of H-bonds are identified and ordered according to their intrinsic strength. The strongest H-bonds are obtained as a result of a concerted push-pull effect of four peripheral water molecules, which polarize the electron density in a way that supports charge transfer and partial covalent character of the targeted H-bond. For water molecules with tetra- and pentacoordinated O atoms, H-bonding is often associated with a geometrically unfavorable positioning of the acceptor lone pair and donor σ*(OH) orbitals so that electrostatic rather than covalent interactions increasingly dominate H-bonding. There is a striking linear dependence between the intrinsic strength of H-bonding as measured by the local H-bond stretching force constant and the delocalization energy associated with charge transfer. Molecular dynamics simulations for 1000-mers reveal that with increasing temperature weak, preferentially electrostatic H-bonds are broken, whereas the number of strong H-bonds increases. An explanation for the question why warm water freezes faster than cold water is given on a molecular basis.
DOI: 10.1021/acs.jctc.6b00735
PubMed: 27996255
Affiliations:
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China.</nlm:affiliation><country xml:lang="fr" wicri:curation="lc">République populaire de Chine</country><wicri:regionArea>Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023</wicri:regionArea><wicri:noRegion>Nanjing 210023</wicri:noRegion></affiliation></author><author><name sortKey="Cremer, Dieter" sort="Cremer, Dieter" uniqKey="Cremer D" first="Dieter" last="Cremer">Dieter Cremer</name><affiliation wicri:level="1"><nlm:affiliation>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314, United States.</nlm:affiliation><country xml:lang="fr">États-Unis</country><wicri:regionArea>Computational and Theoretical Chemistry Group (CATCO), Department of Chemistry, Southern Methodist University , 3215 Daniel Avenue, Dallas, Texas 75275-0314</wicri:regionArea><wicri:noRegion>Texas 75275-0314</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of chemical theory and computation</title><idno type="eISSN">1549-9626</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The properties of liquid water are intimately related to the H-bond network among the individual water molecules. Utilizing vibrational spectroscopy and modeling water with DFT-optimized water clusters (6-mers and 50-mers), 16 out of a possible 36 different types of H-bonds are identified and ordered according to their intrinsic strength. The strongest H-bonds are obtained as a result of a concerted push-pull effect of four peripheral water molecules, which polarize the electron density in a way that supports charge transfer and partial covalent character of the targeted H-bond. For water molecules with tetra- and pentacoordinated O atoms, H-bonding is often associated with a geometrically unfavorable positioning of the acceptor lone pair and donor σ<sup>*</sup>(OH) orbitals so that electrostatic rather than covalent interactions increasingly dominate H-bonding. There is a striking linear dependence between the intrinsic strength of H-bonding as measured by the local H-bond stretching force constant and the delocalization energy associated with charge transfer. Molecular dynamics simulations for 1000-mers reveal that with increasing temperature weak, preferentially electrostatic H-bonds are broken, whereas the number of strong H-bonds increases. An explanation for the question why warm water freezes faster than cold water is given on a molecular basis.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li><li>États-Unis</li></country></list><tree><country name="États-Unis"><noRegion><name sortKey="Tao, Yunwen" sort="Tao, Yunwen" uniqKey="Tao Y" first="Yunwen" last="Tao">Yunwen Tao</name></noRegion><name sortKey="Cremer, Dieter" sort="Cremer, Dieter" uniqKey="Cremer D" first="Dieter" last="Cremer">Dieter Cremer</name><name sortKey="Zou, Wenli" sort="Zou, Wenli" uniqKey="Zou W" first="Wenli" last="Zou">Wenli Zou</name></country><country name="République populaire de Chine"><noRegion><name sortKey="Jia, Junteng" sort="Jia, Junteng" uniqKey="Jia J" first="Junteng" last="Jia">Junteng Jia</name></noRegion><name sortKey="Li, Wei" sort="Li, Wei" uniqKey="Li W" first="Wei" last="Li">Wei Li</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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