Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?
Chemical Physics Letters, ISSN: 0009-2614, Vol: 618, Page: 168-173
2015
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Article Description
Alkyl-ammonium ion/water interactions are investigated using high level quantum computations, yielding thermodynamics data in good agreement with gas-phase experiments. Alkylation and hydration lead to weaken the NH O hydrogen bonds. Upon complete hydration by four water molecules, their main features are close to those of the OH O bond in the isolated water dimer. Energy decomposition analyses indicate that hydration of alkyl-ammonium ions are mainly due to electrostatic/polarization effects, as for hard monoatomic cations, but with a larger effect of dispersion.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0009261414009397; http://dx.doi.org/10.1016/j.cplett.2014.11.005; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84916611987&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0009261414009397; https://api.elsevier.com/content/article/PII:S0009261414009397?httpAccept=text/plain; https://api.elsevier.com/content/article/PII:S0009261414009397?httpAccept=text/xml; https://dul.usage.elsevier.com/doi/; https://dx.doi.org/10.1016/j.cplett.2014.11.005
Elsevier BV
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