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Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions
| Gulliver in the Country of Lilliput : An Interplay of Noncovalent Interactions |
| Autore | Shenderovich Ilya |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (216 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
solvent effect
hydrogen bond NMR condensed matter polarizable continuum model reaction field external electric field proton transfer halogen bond phosphine oxide 31P NMR spectroscopy IR spectroscopy non-covalent interactions spectral correlations Reaction mechanism first-principle calculation Bader charge analysis activation energy transition state structure conventional and non-conventional H-bonds empirical Grimme corrections lattice energy of organic salts computation of low-frequency Raman spectra confinement solid-state NMR molecular dynamics interfaces and surfaces substituent effect aromaticity adenine Lewis acid-Lewis base interactions tetrel bond pnicogen bond triel bond electron charge shifts proton dynamics carboxyl group CPMD DFT IINS IR Raman crystal engineering halogen bonding azo dyes QTAIM dispersion ketone-alcohol complexes density functional theory hydrogen bonds molecular recognition vibrational spectroscopy gas phase benchmark pinacolone deuteration heavy drugs histamine receptor hydrogen bonding receptor activation |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Gulliver in the Country of Lilliput |
| Record Nr. | UNINA-9910557117203321 |
Shenderovich Ilya
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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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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 |
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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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Non-covalent Interactions in Coordination and Organometallic Chemistry
| Non-covalent Interactions in Coordination and Organometallic Chemistry |
| Autore | Novikov Alexander S |
| Pubbl/distr/stampa | Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 |
| Descrizione fisica | 1 electronic resource (76 p.) |
| Soggetto topico | Technology: general issues |
| Soggetto non controllato |
non-covalent interactions
crystal engineering organometallic compounds coordination compounds crystalline materials supramolecular systems hydrazones sonochemical-based synthesis single-crystal analysis non-covalent interaction Hirshfeld surface study silver phosphine pyrazole luminescence TD-DFT IsoStar Cambridge Structural Database Protein Data Bank noncovalent interactions crystal structure coordination polymer sonochemical route X-ray crystallography nanorods Pb(II) ultrasonic irradiation nano metal oxide |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557621003321 |
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Novikov Alexander S
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| Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022 | ||
| 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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