Results 11 to 20 of about 196,444 (313)

Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N2H7+ [PDF]

The Journal of Chemical Physics, 2008
The microscopic origin and quantum effects of the low barrier hydrogen bond (LBHB) in the proton-bound ammonia dimer cation N2H7+ were studied by means of ab initio and density-functional theory (DFT) methods. These results were analyzed in the framework of vibronic theory and compared to those obtained for the Zundel cation H5O2+.
García Fernández, Pablo (físico), García Canales, L., García Lastra, J.M., Junquera Quintana, Francisco Javier, Moreno Mas, Miguel, Aramburu-Zabala Higuera, José Antonio   +5 more
openaire   +6 more sources

An N⋯H⋯N low-barrier hydrogen bond preorganizes the catalytic site of aspartate aminotransferase to facilitate the second half-reaction. [PDF]

Chem Sci, 2022
Drago VN, Dajnowicz S, Parks JM, Blakeley MP, Keen DA, Coquelle N, Weiss KL, Gerlits O, Kovalevsky A, Mueser TC.   +9 more
europepmc   +3 more sources

Release of a Proton and Formation of a Low-Barrier Hydrogen Bond between Tyrosine D and D2-His189 in Photosystem II. [PDF]

ACS Phys Chem Au, 2022
Mandal M, Saito K, Ishikita H.
europepmc   +2 more sources

Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography. [PDF]

J Am Chem Soc, 2015
Nichols DA, Hargis JC, Sanishvili R, Jaishankar P, Defrees K, Smith EW, Wang KK, Prati F, Renslo AR, Woodcock HL, Chen Y.   +10 more
europepmc   +3 more sources

(15)N and (1)H Solid-State NMR Investigation of a Canonical Low-Barrier Hydrogen-Bond Compound: 1,8-Bis(dimethylamino)naphthalene. [PDF]

J Phys Chem B, 2015
White PB, Hong M.
europepmc   +3 more sources

Short hydrogen bonds in the catalytic mechanism of serine proteases [PDF]

Journal of the Serbian Chemical Society, 2008
The survey of crystallographic data from the Protein Data Bank for 37 structures of trypsin and other serine proteases at a resolution of 0.78–1.28 Å revealed the presence of hydrogen bonds in the active site of the enzymes, which are formed between the ...
VLADIMIR LESKOVAC, SVETLANA TRIVIC, DRAGINJA PERICIN, MIRA POPOVIC, JULIJAN KANDRAC   +4 more
doaj   +3 more sources

Solid‐State ¹⁷O NMR Reveals Hydrogen‐Bonding Energetics: Not All Low‐Barrier Hydrogen Bonds Are Strong

Angewandte Chemie International Edition, 2017
AbstractWhile NMR and IR spectroscopic signatures and structural characteristics of low‐barrier hydrogen bond (LBHB) formation are well documented in the literature, direct measurement of the LBHB energy is difficult. Here, we show that solid‐state 17O NMR spectroscopy can provide unique information about the energy required to break a LBHB.
Lu, Jiasheng, Hung, Ivan, Brinkmann, Andreas, Gan, Zhehong, Kong, Xianqi, Wu, Gang   +5 more
openaire   +7 more sources

Identification of the protonation and oxidation states of the oxygen-evolving complex in the low-dose X-ray crystal structure of photosystem II

Frontiers in Plant Science, 2023
In photosystem II (PSII), the O3 and O4 sites of the Mn4CaO5 cluster form hydrogen bonds with D1-His337 and a water molecule (W539), respectively. The low-dose X-ray structure shows that these hydrogen bond distances differ between the two homogeneous ...
Keisuke Saito, Keisuke Saito, Shu Nakao, Hiroshi Ishikita, Hiroshi Ishikita   +4 more
doaj   +1 more source

Synthesis, structure, and C–H bond activation reaction of an iron(IV) terminal imido complex bearing trifluoromethyl groups

Cell Reports Physical Science, 2021
Summary: Iron terminal imido species featuring electron-withdrawing N-substituents represent an important category of reactive metal-ligand-multiple-bond intermediates in iron-catalyzed reactions.
Qing Liu, Linhong Long, Pengchen Ma, Yingjie Ma, Xuebing Leng, Jie Xiao, Hui Chen, Liang Deng   +7 more
doaj   +1 more source

Symmetry of Hydrogen Bonds: Application of NMR Method of Isotopic Perturbation and Relevance of Solvatomers

Molecules, 2023
Short, strong, symmetric, low-barrier hydrogen bonds (H-bonds) are thought to be of special significance. We have been searching for symmetric H-bonds by using the NMR technique of isotopic perturbation.
Charles L. Perrin
doaj   +1 more source