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Unraveling Low‐Barrier Hydrogen Bonds in Complex Systems with a Simple Quantum Topological Criterion
Author(s) -
Chaudret Robin,
Cisneros G. Andrés,
Parisel Olivier,
Piquemal JeanPhilip
Publication year - 2011
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.201002978
Subject(s) - simple (philosophy) , hydrogen bond , topology (electrical circuits) , chemical physics , quantum chemical , protonation , quantum , chemistry , physics , quantum mechanics , molecule , mathematics , combinatorics , ion , philosophy , epistemology
A simple quantum chemical approach to characterize low‐barrier hydrogen bonds with the electron localization function topological analysis has been proposed. Various systems, from protonated water dimers to the full phosphorescent yellow protein, have been described. In both cases, a V(H) basin appears (see graphic).