Results 11 to 20 of about 272 (215)

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system [PDF]

Nature, 2016
The quantum nature of the proton can crucially affect the structural and physical properties of hydrogen compounds. For example, in the high-pressure phases of H2O, quantum proton fluctuations lead to symmetrization of the hydrogen bond and reduce the boundary between asymmetric and symmetric structures in the phase diagram by 30 gigapascals (ref.
Errea, Ion, Calandra, Matteo, Pickard, Chris J., Nelson, Joseph, Needs, Richard J., Li, Yinwei, Liu, Hanyu, Zhang, Yunwei, Ma, Yanming, Mauri, Francesco, Pickard, Chris, Needs, Richard   +11 more
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Hydrogen Bond Symmetrization in Glycinium Oxalate under Pressure [PDF]

The Journal of Physical Chemistry B, 2016
We report here the evidences of hydrogen bond symmetrization in the simplest amino acid- carboxylic acid complex, glycinium oxalate, at moderate pressures of 8 GPa using in-situ infrared and Raman spectroscopic investigations combined with first-principles simulations.
Bhatt, Himal, Murli, Chitra, Mishra, A. K., Verma, Ashok K., Garg, Nandini, Deo, M. N., Chitra, R., Sharma, Surinder M.   +7 more
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Pressure-Induced Hydrogen Bond Symmetrization in Iron Oxyhydroxide

Physical Review Letters, 2013
Under high pressures the hydrogen bonds were predicted to transform from a highly asymmetric soft O-H···O to a symmetric rigid configuration in which the proton lies midway between the two oxygen atoms. Despite four decades of research on hydroxyl containing compounds, pressure induced hydrogen bond symmetrization remains elusive.
Xu, Weiming M., Greenberg, Eran, Rozenberg, Gregory Kh., Pasternak, Moshe P., Bykova, Elena, Boffa-Ballaran, Tiziana, Dubrovinsky, Leonid, Prakapenka, Vitali, Hanfland, Michael, Vekilova, Olga, Simak, Sergey, Abrikosov, Igor, Ruffer, R.   +12 more
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Bis(triphenyl-λ5-phosphanylidene)ammonium hydrogen dichloride

Acta Crystallographica Section E, 2011
In the title compound, [(Ph3P)2N]+·[Cl-H-Cl]− or C36H30NP2+·Cl2H−, the H atom of the [Cl—H—Cl]− anion and the N atom of the [(Ph3P)2N]+ cation are located on a twofold axis, yielding ...
Carsten Knapp, Jorit Gellhaar
doaj   +1 more source

Crystal structure of the Anderson-type heteropolyoxometalate; K2[H7CrIIIMo6O24]·8H2O: a redetermination revealing the position of the extra H atom in the polyanion

Acta Crystallographica Section E: Crystallographic Communications, 2015
The title compound contains a symmetric hydrogen bond in which the H atom does not lie on a crystallographic centre of symmetry. The structure of K2[H7CrIIIMo6O24]·8H2O, namely dipotassium heptahydrogen hexamolybdochromate(III) octahydrate, previously ...
Hea-Chung Joo, Ki-Min Park, Uk Lee
doaj   +1 more source

Crystal structures and Hirshfeld surfaces of four methoxybenzaldehyde oxime derivatives, 2-MeO-XC6H3C=NOH (X = H and 2-, 3- and 4-MeO): different conformations and hydrogen-bonding patterns

Acta Crystallographica Section E: Crystallographic Communications, 2018
The crystal structures of four (E)-methoxybenzaldehyde oxime derivatives, namely (2-methoxybenzaldehyde oxime, 1, 2,3-dimethoxybenzaldehyde oxime, 2, 4-dimethoxybenzaldehyde oxime, 3, and 2,5-dimethoxybenzaldehyde oxime, 4, are discussed.
Ligia R. Gomes, Marcus V. N. de Souza, Cristiane F. Da Costa, James L. Wardell, John Nicolson Low   +4 more
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Hexaaquadodeca-μ2-iodido-octahedro-hexatantalum diiodide tetrahydrate

IUCrData, 2021
In the crystal structure of the cluster salt, [Ta6I12(H2O)6]I2·4H2O, the octahedral {Ta6} cluster core is μ2-coordinated by twelve iodido ligands (inner ligand sphere) whereas the six aqua ligands coordinate each at the six outer positions. The discrete,
Florian Schröder, Martin Köckerling
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{2,2′-[(2,2-Dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]diphenolato}dioxidomolybdenum(VI)

Acta Crystallographica Section E, 2008
In the structure of the title compound, [Mo(C19H20N2O2)O2], the Mo atom exhibits oxidation state +VI and is surrounded by two O atoms and the tetradentate Schiff base ligand 2,2′-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethylidyne)]diphenolate in
Alireza Abbasi, Iran Sheikhshoaie, Niaz Monadi, Abbas Saghaei   +3 more
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Diaquabis{[1-hydroxy-2-(1H-imidazol-3-ium-1-yl)ethane-1,1-diyl]bis(hydrogen phosphonato)}manganese(II)

Acta Crystallographica Section E, 2009
In the title compound, [Mn(C5H9N2O7P2)2(H2O)2], the MnII atom (site symmetry overline{1}) is coordinated by four phosphonate O atoms from a pair of partially deprotonated 1-hydroxy-2-(imidazol-3-yl)ethane-1,1-bisphophonic acid ligands (imhedpH3−
Yu Zhang, Rong-Qing Li, Zai-Chao Zhang
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Bis[[(6-carboxypyridazine-3-carboxylato-κ2N2,O3)lithium]-μ-pentahydrogendioxygen(1+)]

Acta Crystallographica Section E, 2010
The structure of the title compound, [Li(C6H3N2O4)2(H5O2)], is composed of centrosymmetric monomers in which an LiI ion is chelated by two N,O-bonding groups donated by two ligands. The LiI ion and both ligand molecules are coplanar [r.m.s.
Wojciech Starosta, Janusz Leciejewicz
doaj   +1 more source