Results 21 to 30 of about 837,919 (319)
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
Comparative analysis of rigidity across protein families [PDF]
, 2008 We present a comparative study in which 'pebble game' rigidity analysis is applied to multiple protein crystal structures, for each of six different protein families.
Case D A +8 more
core +3 more sources
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
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
Reactivity of a trans-[H-Mo≣Mo-H] Unit Towards Alkenes and Alkynes. Bimetallic Migratory Insertion, H-Elimination and Other Reactions [PDF]
, 2018 Complex [Mo2(H)2{μ-HC(NDipp)2}2(THF)2], (1·THF), reacts with C2H4 and PhCH[double bond, length as m-dash]CH2 to afford hydrido-hydrocarbyl and bis(hydrocarbyl) derivatives of the Mo[quadruple bond, length as m-dash]Mo bond. Reversible migratory insertion
Campos Manzano, Jesús +3 more
core +1 more source
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
doaj +1 more source
Hydrogen bonding characterization in water and small molecules
, 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 ...
Silvestrelli, Pier Luigi
core +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
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
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