Results 11 to 20 of about 373,722 (217)
A Spectroscopic Overview of Intramolecular Hydrogen Bonds of NH…O,S,N Type
Molecules, 2021 Intramolecular NH…O,S,N interactions in non-tautomeric systems are reviewed in a broad range of compounds covering a variety of NH donors and hydrogen bond acceptors. 1H chemical shifts of NH donors are good tools to study intramolecular hydrogen bonding.
Poul Erik Hansen
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Acta Crystallographica Section E, 2014 The non-symmetric title molecule, C32H34N2O5, is based on a tetrasubstituted ethylenediamine backbone. The molecular structure consists of three hydroxybenzyl groups and one 2-hydroxy-5-methylbenzaldehyde group bonded to the N atoms of the diamine unit ...
Alexandra S. Fonseca +1 more
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2-Hydroxybenzyl alcohol–phenanthroline (1/1)
Acta Crystallographica Section E, 2009 Crystals of the title compound, C12H8N2·C7H8O2, were obtained during cocrystallization experiments of a compound with two hydrogen-bond donors (2-hydroxybenzyl alcohol) with another compound containing two hydrogen-bond acceptors (phenanthroline)
Cuong Quoc Ton, Michael Bolte
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Acta Crystallographica Section E: Crystallographic Communications, 2020 The crystal structures of disodium hydrogen citrate monohydrate, Na2HC6H5O7(H2O), and diammonium sodium citrate, (NH4)2NaC6H5O7, have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional ...
Jerry Hong +3 more
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Hydrogen-bonding study of photoexcited 4-nitro-1,8-naphthalimide in hydrogen-donating solvents
Open Physics, 2016 The solute–solvent interactions of 4-nitro-1,8-naphthalimide (4NNI) as a hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent in electronic excited states were investigated by means of the time-dependent density functional theory(TDDFT ...
Cao Jianfang +5 more
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N-(3-Methylphenyl)-N′-(4-nitrobenzoyl)thiourea
Acta Crystallographica Section E, 2008 Two molecules of the title compound, C15H13N3O3S, are linked by an intermolecular N—H...S hydrogen bond. There is also an intramolecular N—H...O hydrogen bond, forming a six-membered ring.
Liang Xian
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Intramolecular Hydrogen Bond Energy and Its Decomposition—O–H∙∙∙O Interactions
Crystals, 2020 The method to calculate the energy of intramolecular hydrogen bond is proposed and tested for a sample of malonaldehyde and its fluorine derivatives; the corresponding calculations were performed at the ωB97XD/aug-cc-pVTZ level.
Sławomir J. Grabowski
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Bis(dimethylammonium) 2,5-dihydroxybenzene-1,4-disulfonate
Acta Crystallographica Section E, 2012 In the crystal of the title salt, 2C2H8N+·C6H4O8S22−, the anion lies on a center of inversion. The dimethylammonium cation forms one N—H...O hydrogen bond and another bifurcated N—H...O hydrogen bond.
Shan Gao, Seik Weng Ng
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Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2010 The concept of Resonance Assisted Hydrogen Bond (RAHB), which usually occurs in b diketons, has a remarkable role in chemistry. These molecules, which contain heteroatom particularly O and N, are species with biological interest in protein folding and ...
Ali Heydar Pakiari, Maryam Farrokhnia
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(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
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