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From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia [PDF]
, 2003 The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without resorting to ...
Boese, A. Daniel +3 more
core +2 more sources
Chemistry - An Asian Journal, 2019 Hydrogen bonds are a complex interplay between different energy components, and their nature is still subject of an ongoing debate. In this minireview, we therefore provide an overview of the different perspectives on hydrogen bonding.
Stephanie C. C. van der Lubbe +1 more
semanticscholar +1 more source
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
doaj +1 more source
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
doaj +1 more source
Crystal structures of N ′-Aminopyridine-2-carboximidamide and N ′-{[1-(pyridin-2-yl)ethylidene]amino}pyridine-2-carboximidamide [PDF]
, 2017 © Eya'ane Meva et al. 2017. The crystal structures of N,-Aminopyridine-2-carboximidamide (C 6 H 8 N 4 ), 1, and N,-{[1-(pyridin-2-yl)ethylidene]amino}pyridine-2-carboximidamide (C 13 H 13 N 5 ), 2, are described.
Evans, David John +3 more
core +2 more sources
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
doaj +1 more source
Structural and dynamic properties of SPC/E water
, 2010 I have investigated the structural and dynamic properties of water by performing a series of molecular dynamic simulations in the range of temperatures from 213 K to 360 K, using the Simple Point Charge-Extended (SPC/E) model.
Eisenberg, M. G. Campo
core +2 more sources
Methyl 2-[(ferrocenylcarbonyl)amino]thiophene-3-carboxylate [PDF]
, 2005 The title compound, [Fe(C₅H₅)(C₁₂H₁₀NO₃S)], was synthesized from ferrocenecarboxylic acid and methyl 2-aminothiophene-3-carboxylate in modest yield. The substituted ring system is essentially planar through the amidothienylcarboxylate moiety, η⁵-(C₅H₄ ...
Alley, Steven +3 more
core +1 more source
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
doaj +1 more source