Premium
Electron Donation in the Water–Water Hydrogen Bond
Author(s) -
Khaliullin Rustam Z.,
Bell Alexis T.,
HeadGordon Martin
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200802107
Subject(s) - atomic orbital , lone pair , water dimer , molecular orbital , hydrogen bond , dimer , non bonding orbital , molecule , electron , molecular orbital diagram , acceptor , chemistry , crystallography , chemical physics , molecular orbital theory , physics , condensed matter physics , quantum mechanics , organic chemistry
Donation is not from an sp 3 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 sp 3 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.