Journal
CHEMICAL PHYSICS LETTERS
Volume 685, Issue -, Pages 251-258Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2017.07.065
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Funding
- National Science Foundation [1464906]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1464906] Funding Source: National Science Foundation
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Theoretical studies of hydrogen-bonding based on cluster models tend to overlook the peripheral monomers which are influential. By revisiting thirteen hydrogen-bonded complexes of H2O, HF and NH3, the push-pull effect is identified as a general mechanism that strengthens a hydrogen bond. Enhanced Lp(X) -> sigma*(X'-II) charge transfer is proved to be the core of the push-pull effect. The charge transfer can convert an electrostatic hydrogen bond into a covalent hydrogen bond. (C) 2017 Elsevier B.V. All rights reserved.
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