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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 |
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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Synthesis and Applications of New Spin Crossover Compounds
| Synthesis and Applications of New Spin Crossover Compounds |
| Autore | Kitazawa Takafumi |
| Pubbl/distr/stampa | MDPI - Multidisciplinary Digital Publishing Institute, 2019 |
| Descrizione fisica | 1 electronic resource (254 p.) |
| Soggetto non controllato |
hexadentate ligand
X-ray diffraction structural disorder lattice energy 2-bis(4-pyridyl)ethane thermal hysteresis optical conductivity spectrum spin-state crossover solvate single crystal spin-crossover transition spin-crossover cobalt oxide amorphous metal dithiolene complexes qsal ligand impurity effect 3-triazole intermolecular interactions spin crossover hydrogen bonding 1 2 optical microscopy supramolecular coordination polymer paramagnetic ligand magnetic susceptibility high spin [Fe(III)(3-OMesal2-trien)]+ aminoxyl cobalt(II) ion mosaicity Fe(III) coordination complexes nitroxides C-H···? interactions Fe(II) dithiooxalato ligand dinuclear triple helicate coordination polymers magnetization spiral structure magnetostructural correlations charge-transfer phase transition structure phase transition magnetic properties spin polaron substitution of 3d transition metal ion iron(II) complexes X-ray absorption spectroscopy coordination complexes crystal engineering fatigability soft X-ray induced excited spin state trapping spin transition dipyridyl-N-alkylamine ligands coordination polymer iron (II) iron mixed-valence complex chiral propeller structure spin cross-over (SCO) EPR spectroscopy Cu(II) complexes solvent effects ferromagnetism SQUID LIESST effect low spin (LS) 57Fe Mössbauer spectroscopy dielectric response iron(II) hetero metal complex atropisomerism switch Schiff base counter-anion DFT calculation Fe(III) complex Fe(II) complex high spin (HS) reaction diffusion thermochromism supramolecular isomerism phase transition magnetic transition mononuclear [Au(dmit)2]? UV-Vis spectroscopy phase transitions ?-? interactions [Au(dddt)2]? crystal structure linear pentadentate ligand ion-pair crystals |
| ISBN | 3-03921-362-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910367753803321 |
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Kitazawa Takafumi
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| MDPI - Multidisciplinary Digital Publishing Institute, 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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The Application of Quantum Mechanics in Reactivity of Molecules
| The Application of Quantum Mechanics in Reactivity of Molecules |
| Autore | Sousa Sérgio F |
| Pubbl/distr/stampa | Basel, Switzerland, : MDPI - Multidisciplinary Digital Publishing Institute, 2021 |
| Descrizione fisica | 1 electronic resource (182 p.) |
| Soggetto topico | Research & information: general |
| Soggetto non controllato |
Pyrophosphate
electronic structure mechanical properties optical properties first-principles calculations chemical reactivity theory HSAB principle information theory quantum mechanics regional complementarity rule virial theorem free radical scavengers antioxidants fluoxetine depressive disorder major oxidative stress DFT calculations reactive oxygen species porphyrins, density functional theory DFT surfaces self-assembly scanning tunneling microscopy dispersion nanostructures solid state condensed phase [NiFeSe] hydrogenase quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations vibrational frequency analyses Fourier transform infrared (FTIR) frequencies Quercetin molecule conformational mobility hydroxyl group transition state concerted rotation of the hydroxyl groups quantum-chemical calculations quantum technology chemical kinetics reaction rate RRKM theory master equation coordination complexes donor-acceptor systems partial electronic flows phase-current relations subsystem phases |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910557762903321 |
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Sousa Sérgio F
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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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