Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)− bonded system-Reference-Cited by-同舟云学术

Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)− bonded system

Published:2015 Issue:6 Volume:17 Page:4634-4644
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pylaeva Svetlana¹²³⁴,Allolio Christoph⁵⁶⁷⁸,Koeppe Benjamin⁹¹⁰¹¹¹²,Denisov Gleb S.¹²³⁴,Limbach Hans-Heinrich⁹¹⁰¹¹¹²,Sebastiani Daniel¹³¹⁴¹⁵¹²,Tolstoy Peter M.¹²³⁴¹⁶^ORCID

Affiliation:

1. Department of Physics

2. St. Petersburg State University

3. 198504 St. Petersburg

4. Russia

5. Institute of Organic Chemistry and Biochemistry

6. Academy of Sciences of the Czech Republic

7. 16610 Prague 6

8. Czech Republic

9. Institute of Chemistry and Biochemistry

10. Freie Universität Berlin

11. 14195 Berlin

12. Germany

13. Institute of Chemistry

14. Martin-Luther Universität Halle-Wittenberg

15. 06120 Halle

16. Department of Chemistry

Abstract

The polar aprotic solvent fluctuations in the first solvation shell lead to a double-well potential and proton tautomerism in a low-barrier hydrogen bond.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04727C

Reference110 articles.

1. To What Extent Do External Fields and Vibrational and Isotopic Effects Influence NMR Coupling Constants Across Hydrogen Bonds? Two-Bond Cl−N Spin−Spin Coupling Constants (2hJCl-N) in Model ClH:NH3 Complexes

2. 1H/15N NMR chemical shielding, dipolar15N,2H coupling and hydrogen bond geometry correlations in a novel series of hydrogen-bonded acid-base complexes of collidine with carboxylic acids

3. First-principles study of salicylideneaniline molecular crystals: Tautomerization reaction involving intermolecular hydrogen bonds

4. Low dielectric response in enzyme active site

5. NMR studies on hydrogen bonding and proton transfer in Mannich bases

Cited by 29 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Very Strong Hydrogen Bond in Nitrophthalic Cocrystals;Molecules;2024-07-29

2. Mutual influence of non‐covalent interactions formed by imidazole: A systematic quantum‐chemical study;Journal of Computational Chemistry;2024-01-12

3. Stable perylene diimide radical/alkylamine complex linked by asymmetric [CO⋯H⋯N]−1 -type strong H-bond and its color switching properties;Dyes and Pigments;2023-02

4. Detecting metal ions by the color change in perylene diimide radical anion/b-PEI complex;Dyes and Pigments;2023-02

5. IRandNMRSpectral Diagnostics of Hydrogen Bond Energy and Geometry;Spectroscopy and Computation of Hydrogen‐Bonded Systems;2022-12-06