Computing the solid-state: novel plane-wave DFT approaches to hydrogen bonding
نویسندگان
چکیده
منابع مشابه
LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this ver...
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Crystalline N-alkyl-N-arylthioureas with ortho hydroxyl and para or meta methyl substituents to the phenyl ring were studied by single crystal X-ray diffraction, IR and solid state C CP MAS NMR. Two different modes of association were found: i) intermolecular NH...S bonds and NH not involved in hydrogen bonding in N-methyl-N(2-hydroxy,5-methylphenyl)thiourea 1, ii) cyclic dimers with two NH...S...
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We discuss theoretically the geometric and electronic structure properties of the thiazolidinedione derivative A and its hydrogen-bonded complex in dimethylformamide (DMF) solution in the S0 and S1 states. To gain insight into the photoinduced coupled excited-state proton transfer (ESPT) and twisted intramolecular charge transfer (TICT) associated with intermolecular hydrogen bonding, the poten...
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The crystal structure of [Ph4P][NCS]·HNCS is reported. This is the first structural determination of isothiocyanic acid and hydrogen bonding between the NCS anion and HNCS fragment explored using computational chemistry.
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Two-dimensional (1)H double-quantum and (14)N-(1)H & (1)H-(13)C heteronuclear magic-angle spinning (MAS) NMR spectra recorded at natural isotopic abundance identify specific intermolecular COOH···N(arom) and CH(arom)···O=C hydrogen-bonding interactions in the solid-state structure of an indomethacin-nicotinamide cocrystal, thus additionally proving cocrystal formation.
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2005
ISSN: 0108-7673
DOI: 10.1107/s0108767305085521