Solid State15N NMR and Theoretical Studies of Primary and Secondary Geometric H/D Isotope Effects on Low-Barrier NHN−Hydrogen Bonds

1998 ◽  
Vol 120 (12) ◽  
pp. 2939-2950 ◽  
Author(s):  
Hans Benedict ◽  
Hans-Heinrich Limbach ◽  
Martin Wehlan ◽  
Wolf-Peter Fehlhammer ◽  
Nicolai S. Golubev ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Isotope Effects ◽  
Theoretical Studies

scholarly journals Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor

Crystals ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 31 ◽  
Author(s):  
Jing Wang ◽  
Jiande Gu ◽  
Md. Hossain ◽  
Jerzy Leszczynski
Keyword(s):  
Hydrogen Bonds ◽  
Theoretical Studies

NMR Studies of Solid Pentachlorophenol-4-Methylpyridine Complexes Exhibiting Strong OHN Hydrogen Bonds: Geometric H/D Isotope Effects and Hydrogen Bond Coupling Cause Isotopic Polymorphism

2012 ◽  
Vol 116 (46) ◽  
pp. 11370-11387 ◽  
Author(s):  
Brenda C. K. Ip ◽  
Ilya G. Shenderovich ◽  
Peter M. Tolstoy ◽  
Jaroslaw Frydel ◽  
Gleb S. Denisov ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Isotope Effects ◽  
Nmr Studies

scholarly journals H/D Isotope Effects on 1H-NMR Chemical Shifts in Cyclic Heterodimers and Heterotrimers of Phosphinic and Phosphoric Acids

Molecules ◽  
2020 ◽  
Vol 25 (8) ◽  
pp. 1907 ◽  
Author(s):  
Valeriia V. Mulloyarova ◽  
Daria O. Ustimchuk ◽  
Aleksander Filarowski ◽  
Peter M. Tolstoy
Keyword(s):  
Chemical Shift ◽  
Low Temperature ◽  
Hydrogen Bonds ◽  
1H Nmr ◽  
31P Nmr ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Proton Chemical Shift ◽  
Steric Factors ◽  
Solvent Formation

Hydrogen-bonded heterocomplexes formed by POOH-containing acids (diphenylphosphoric 1, dimethylphosphoric 2, diphenylphosphinic 3, and dimethylphosphinic 4) are studied by the low-temperature (100 K) 1H-NMR and 31P-NMR using liquefied gases CDF3/CDF2Cl as a solvent. Formation of cyclic dimers and cyclic trimers consisting of molecules of two different acids is confirmed by the analysis of vicinal H/D isotope effects (changes in the bridging proton chemical shift, δH, after the deuteration of a neighboring H-bond). Acids 1 and 4 (or 1 and 3) form heterotrimers with very strong (short) H-bonds (δH ca. 17 ppm). While in the case of all heterotrimers the H-bonds are cyclically arranged head-to-tail, ···O=P–O–H···O=P–O–H···, and thus their cooperative coupling is expected, the signs of vicinal H/D isotope effects indicate an effective anticooperativity, presumably due to steric factors: when one of the H-bonds is elongated upon deuteration, the structure of the heterotrimer adjusts by shortening the neighboring hydrogen bonds. We also demonstrate the formation of cyclic tetramers: in the case of acids 1 and 4 the structure has alternating molecules of 1 and 4 in the cycle, while in case of acids 1 and 3 the cycle has two molecules of 1 followed by two molecules of 3.

Isotope Effects and Fermi Resonance in Hydrogen Bonds: A New Model

1998 ◽  
Vol 81 (24) ◽  
pp. 5449-5452 ◽  
Author(s):  
Susumu Ikeda ◽  
Hidehiko Sugimoto ◽  
Yasusada Yamada
Keyword(s):  
Hydrogen Bonds ◽  
Isotope Effects ◽  
Fermi Resonance ◽  
New Model

Isotope effects associated with tunneling and double proton transfer in the hydrogen bonds of benzoic acid

2004 ◽  
Vol 120 (23) ◽  
pp. 11107-11119 ◽  
Author(s):  
Q. Xue ◽  
A. J. Horsewill ◽  
M. R. Johnson ◽  
H. P. Trommsdorff
Keyword(s):  
Hydrogen Bonds ◽  
Benzoic Acid ◽  
Proton Transfer ◽  
Isotope Effects ◽  
Double Proton Transfer
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