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Intramolecular Hydrogen Bonding 2021
| Intramolecular Hydrogen Bonding 2021 |
| Autore | Jabłoński Mirosław |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (246 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
intramolecular interaction
interaction energy hydrogen bond intramolecular hydrogen bonds deuterium isotope effects on chemical shifts isotope ratios hydrogen bond energies intramolecular hydrogen bonding high-accuracy extrapolation methods QTAIM non-covalent interactions local vibrational modes hydrogen bond (HB) intramolecular hydrogen bond (IHB) molecular tailoring approach (MTA) fragmentation methods bond energy estimation noncovalent interactions structures and binding energies charge-transfer interactions spin-spin coupling constants polymorphism isomerization phase transition nitro group matrix isolation IINS FT-IR Raman X-ray NQR DSC DFT Schiff base N-salicylidene aniline derivative photophysical properties solvatochromism Hirshfeld surface analysis amino-alcohols α-substitution beryllium bonds calculated infrared spectra interacting quantum atoms resonance-assisted hydrogen bond Schiff bases inelastic incoherent neutron scattering isotopic effect excited-state intramolecular proton transfer photochemistry photobiology quantum chemistry molecular dynamics ultrafast processes gas phase crystalline phase MP2 CCSD AIM SAPT nuclear quantum effects CPMD |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557663903321 |
Jabłoński Mirosław
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter
| Memorial Issue Dedicated to Dr. Howard D. Flack: The Man behind the Flack Parameter |
| Autore | Fromm Katharina M |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (222 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
pyrazine-benzimidazole
spin crossover iron(II) ligand field nephelauxetic arylsulfonates pyridinium salt formation single-phase solvent system sulfonate synthesis sulfonyl chlorides X-ray crystallography crystallography Howard Flack 2-bromo-3-methylbutyric acid 2-bromo-3-methylbutanoic acid 2-bromoisovaleric acid halogenated carboxylic acid hydrogen bonding chirality absolute configuration racemate crystal structure Flack parameter coordination chemistry MOFs twinning structure analysis hydroborate anions packing lanthanide trichloride complexes diphosphine dioxide coordination complexes X-ray structures stereoselectivity hydrogen-bonding complex ion disiloxanes intermolecular interactions Hirshfeld surface analysis molecular models silicon γ-(+)-decalactone in situ cryo-crystallization flavoring agent lactone vibrational circular dichroism solid-gas reaction chemisorption nitrosyl Flack test Erdmann's anion bath salts street drugs cocaine methamphetamine methylone π-π interactions racemic mimics kryptoracemic crystallization hydrogen-bond propensity hydrogen-bond coordination supramolecular synthon hydrogen-bond energies Cambridge Structural Database molecular electrostatic potential pyrazoles Rifamycin O ansamysin antibacterial semi-synthesis Alder-Ene conformation zwitterionic |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Memorial Issue Dedicated to Dr. Howard D. Flack |
| Record Nr. | UNINA-9910557365103321 |
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Fromm Katharina M
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Pharmaceutical Crystals
| Pharmaceutical Crystals |
| Autore | Uekusa Hidehiro |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2020 |
| Descrizione fisica | 1 electronic resource (148 p.) |
| Soggetto non controllato |
crystal structure analysis
famotidine solution crystallization salt optimization structure determination from powder diffraction data Hirshfeld surface analysis DFT molecular docking study melting diagram dehydration hygroscopicity HBV Benzodioxole pharmaceutical crystals 4-b]indol-4-one pyrimidin-4(3H)-one liquid assisted grinding HOMO-LUMO dissolution cocrystal formation Raman spectroscopy carbamazepine hydrogen bonding 3 ondansetron physicochemical properties solubility succinic acid cocrystal adefovir dipivoxil hepatitis B polymorphs hydrogen-bond-acceptance ability DFT study Nitrofurantoin-4-dimethylaminopyridine (NF-DMAP) salt photostability on-line monitoring 5-dihydro-4H-pyrimido[5 Imidazole Semicarbazone crystal habit Crystal structure solvent-mediated polymorphic transformation ticagrelor hydrate pharmaceutical cocrystal malonic acid 1H-indole reactivity descriptors famoxadone crystal structure dicarboxylic acid hydrogen bond saccharin |
| ISBN | 3-03928-713-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910404091503321 |
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Uekusa Hidehiro
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| MDPI - Multidisciplinary Digital Publishing Institute, 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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σ- and π-Hole Interactions
| σ- and π-Hole Interactions |
| Autore | Frontera Antonio |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (212 p.) |
| Soggetto topico |
Research & information: general
Biology, life sciences |
| Soggetto non controllato |
non-covalent interactions
regium bonds silver(I) coinage metals pyrazolates phosphines halogen bonding hydrogen bonding sigma-hole interactions theoretical studies characterizations noncovalent interactions Lewis acids Lewis bases spodium bonds σ/π-hole interactions EDTA 2,6-diaminopurine cadmium co-crystal H-bonding π–π stacking triazinane 1,3,5-Triazacyclohexane Hirshfeld surface analysis DFT study C–H···π interaction hybridization of a nitrogen atom in sulfonamides molecular cocrystal sandwiched-layer structure C–I···F halogen bonds π···π stacking interactions PBE0-D3(BJ) calculations secondary bonding supramolecular crystal engineering tetrel bonding pnictogen bonding chalcogen bonding selenium structural chemistry main group elements π–hole interaction substituent effects vibrational spectroscopy local vibrational mode theory direct measure for π–hole interaction strength noncovalent interaction hydrogen bonding nickel Schiff bases crystallography σ-hole π-hole crystal growth supramolecular chemistry σ-hole interactions self-assembly scanning tunneling microscopy |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557727903321 |
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Frontera Antonio
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| Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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