Results 31 to 40 of about 403,918 (218)
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 +4 more
doaj +1 more source
Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes [PDF]
, 2017 A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to electrostatic and Lennard-Jones potentials, we introduce an explicit bond with negligible bond order, thus maintaining the structural integrity of the H-bonded complexes and ...
arxiv +1 more source
(E)-4-Hydroxy-N′-(2-hydroxy-4-methoxybenzylidene)benzohydrazide monohydrate
Acta Crystallographica Section E, 2009 The Schiff base molecule of the title compound, C15H14N2O4·H2O, adopts a trans configuration with respect to the C=N double bond; the Schiff base itself is almost planar (r.m.s. deviation for all non-H atoms = 0.040 Å).
Nooraziah Mohd Lair +2 more
doaj +1 more source
A second order thermodynamic perturbation theory for hydrogen bond cooperativity in water [PDF]
, 2017 It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise additivity, meaning they cannot account for these 3-body and higher cooperative effects.
arxiv +1 more source
Quasi-one-dimensional hydrogen bonding in nanoconfined ice [PDF]
arXiv, 2023 The Bernal-Fowler ice rules stipulate that each water molecule in an ice crystal should form four hydrogen bonds. However, in extreme or constrained conditions, the arrangement of water molecules deviates from conventional ice rules, resulting in properties significantly different from bulk water.
arxiv
Beilstein Journal of Organic Chemistry, 2013 Activation of the C–F bond of benzylic fluorides was achieved using 1,1,1-tris(hydroxymethyl)propane (2) as a hydrogen bond-donating agent. Investigations demonstrated that hydrogen bond-donating solvents are promoting the activation and hydrogen bond ...
Pier Alexandre Champagne +3 more
doaj +1 more source
2-[(4-Methylbenzoyl)hydrazono]propionic acid monohydrate
Acta Crystallographica Section E, 2009 In the title compound, C11H12N2O3·H2O, the water molecule is a hydrogen-bond donor to the double-bond amide and the carbonyl O atoms of two acid molecules; it is also a hydrogen-bond acceptor to the acid –OH and amide –NH– groups ...
Seik Weng Ng, Kong Mun Lo, Hon Wee Wong
doaj +1 more source
Hydrogen bonding characterization in water and small molecules [PDF]
, 2017 The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by first-principles calculations based on the Density Functional Theory, considering a standard Generalized Gradient ...
arxiv +1 more source
Methyl 2-amino-4,5-dimethoxybenzoate
Acta Crystallographica Section E, 2013 The title compound, C10H13NO4, is essentially planar, with an r.m.s. deviation of 0.049 Å. An intramolecular C—H...O hydrogen bond occurs and the amino group forms an intramolecular N—H...Oester hydrogen bond; the other H atom ...
Naadiya Patel, Tania N. Hill
doaj +1 more source
Supercritical Water is not Hydrogen Bonded [PDF]
Angewandte Chemie, 2020 AbstractThinking about water is inextricably linked to hydrogen bonds, which are highly directional in character and determine the unique structure of water, in particular its tetrahedral H‐bond network. Here, we assess if this common connotation also holds for supercritical water.
Philipp Schienbein, Dominik Marx
openaire +5 more sources