Electron Donation in the Water-Water Hydrogen Bond

Donation is not from an sp3 orbital: Decomposition analysis, based on absolutely localized molecular orbitals, provides an alternative and somewhat unconventional view of hydrogen bonding in the water dimer. A new description of the electron‐donating orbital is uncovered: unlike sp3 lone pairs, a si...

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Bibliographic Details
Published in:Chemistry : a European journal 2009-01, Vol.15 (4), p.851-855
Main Authors: Khaliullin, Rustam Z., Bell, Alexis T., Head-Gordon, Martin
Format: Article
Language:English
Subjects:
charge transfer
density functional calculations
Dimerization
Electrons
Hydrogen Bonding
hydrogen bonds
molecular orbitals
Thermodynamics
Water - chemistry
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Summary:Donation is not from an sp3 orbital: Decomposition analysis, based on absolutely localized molecular orbitals, provides an alternative and somewhat unconventional view of hydrogen bonding in the water dimer. A new description of the electron‐donating orbital is uncovered: unlike sp3 lone pairs, a single donor–acceptor orbital pair forms, in which the donating orbital changes its orientation according to the relative positions of the two molecules.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.200802107