Results 41 to 50 of about 147,809 (300)
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
Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate
IUCrData, 2018 In the title compound, C12H14N2O3, the conformation of the ester substituent is partially determined by an intramolecular N—H...O hydrogen bond. The crystal packing consists of layers parallel to (\overline{1}12) held together by N—H...O and C—H...O ...
Nadeem Abad +5 more
doaj +1 more source
N-(4-Hydroxy-2-nitrophenyl)acetamide
IUCrData, 2022 The title compound, C8H8N2O4, differs in its degree of planarity from the 3-nitro isomer and also in its hydrogen-bonding pattern. Its NH group forms an intramolecular hydrogen bond to a nitro oxygen atom, and its OH group forms an intermolecular ...
James E. Hines III +3 more
doaj +1 more source
Hydrogen bond based noncovalent association in the semi-fluorous solvent perfluorobutyl-methyl ether: Host-host and host-guest association of the host 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-decyl)-3-pyridin-2-yl-urea [PDF]
, 2013 A fluorous pyridyl-urea, 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-decyl)-3-pyridin-2-yl-urea, was prepared to act as a host and analyzed by 1H NMR inCD2Cl2 and perfluorobutyl-methyl ether (HFE7100).
McGowan, Candace
core +1 more source
Introduction to “Intramolecular Hydrogen Bonding 2018” [PDF]
Molecules, 2019 Non-covalent interactions have attracted the scientific attention during last decades as observed by the numerous studies in the literature [...]
openaire +3 more sources
Structural biology of ferritin nanocages
FEBS Letters, EarlyView.Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley +1 more source
Crystal structure of 2-methyl-N-[(4-methylpyridin-2-yl)carbamothioyl]benzamide
Acta Crystallographica Section E: Crystallographic Communications, 2015 In the title compound, C15H15N3OS, there is an intramolecular N—H...O hydrogen bond and an intramolecular C—H...S hydrogen bond involving the C=O and C=S bonds which lie on opposite sides of the molecule.
Nadiah Ameram +3 more
doaj +1 more source
Crystal structure of 2,5-dihydroxyterephthalic acid from powder diffraction data
Acta Crystallographica Section E: Crystallographic Communications, 2022 The crystal structure of anhydrous 2,5-dhydroxyterephthalic acid, C8H6O6, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.
Joshua D. Vegetabile, James A. Kaduk
doaj +1 more source
FEBS Open Bio, EarlyView.Unique biological samples, such as site‐specific mutant proteins, are available only in limited quantities. Here, we present a polarization‐resolved transient infrared spectroscopy setup with referencing to improve signal‐to‐noise tailored towards tracing small signals. We provide an overview of characterizing the excitation conditions for polarization‐
Clark Zahn, Karsten Heyne
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2016 The title compounds, C12H12N6O3S·H2O, (I), and C12H12ClN5OS, (II), are 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamides. Compound (I) crystallized as a monohydrate.
S. Subasri +5 more
doaj +1 more source