A5028881160- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Spectroscopy and Quantum Chemical Studies
- Solid-state spectroscopy and crystallography
- Molecular Spectroscopy and Structure
- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Perovskite Materials and Applications
- Photochemistry and Electron Transfer Studies
- Nonlinear Optical Materials Research
- Free Radicals and Antioxidants
- Crystal Structures and Properties
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Organic and Molecular Conductors Research
- Luminescence Properties of Advanced Materials
- Synthesis and Biological Evaluation
- Organic Chemistry Cycloaddition Reactions
- Garlic and Onion Studies
- Phenothiazines and Benzothiazines Synthesis and Activities
- Electron Spin Resonance Studies
- Organometallic Compounds Synthesis and Characterization
- Inorganic Chemistry and Materials
- Chemical Reaction Mechanisms
- Synthesis and Properties of Aromatic Compounds
- Metal complexes synthesis and properties
University of Wrocław
2013-2024
Faculty (United Kingdom)
2014-2018
Wroclaw University of Applied Informatics "Horizon"
2016
Ferroelectric properties of haloantimonates(III) and halobismuthates(III) have been detected for as much 40 structures belonging to 7 different types anionic networks, with RMX4, R2MX5, R3M2X9, R5M2X11 stoichiometries being the most frequently reported host these properties. We report on first ferroelectric halobismuthate(III) family a R3MX6 stoichiometry, that is, tris(acetamidinium)hexabromobismuthate(III), (CH3C(NH2)2)3[BiBr6] (ABB), characterized by one-component organic network. While...
Hybrid organic-inorganic iodides based on Bi(III) and Sb(III) provide integrated functionalities through the combination of high dielectric constants, semiconducting properties ferroic phases. Here, we report a pyrrolidinium-based bismuth (1) antimony (2) (NC4H10)3[M2I9] (M: Bi(III), Sb(III)) formula which are ferroelastic at room temperature. The narrow band gaps (~2.12 eV for 1 2.19 2) DOS calculations indicate characteristics both materials. crystal structure consists discrete,...
The dynamics of the intramolecular short hydrogen bond in molecular crystal benzoylacetone and its deuterated analogue are investigated using<italic>ab initio</italic>molecular simulations.
In this paper are presented the results of theoretical studies structure in proton motion a very short O···O and two weak N-H···O intramolecular hydrogen bonds nitromalonamide crystal. The dynamics were investigated NVT ensemble at 298 K using Car-Parrinello path integral molecular dynamics. A large delocalization slightly asymmetrical single well free energy potential O-H···O bond was noted especially simulation where quantum effects taken into account. This is strong with estimated ca. -27...
Bis(diisobutylammonium) octabromodiantimonate(III), [(i-C4H9)2NH2]2Sb2Br8, has been synthesized. The differential scanning calorimetric measurements indicate a reversible, first-order phase transition at 222/229 K (cooling/heating). single crystal X-ray diffraction studies reveal that the is isomorphous and accompanied by huge distortion of lattice. By comparison structures [(i-C4H9)2NH2]2Sb2Br8 [(i-C4H9)2NH2]2Sb2Cl8, an analogous mechanism former proposed. change electronic structure...
The mechanism of the Claisen rearrangement allyl phenyl ether was studied by means BET and ELF. We have shown reaction as a sequence bond breaking formation that are precisely located in path catastrophe theory.
This study investigates lead-free organic-inorganic hybrids (C
We have studied the double proton transfer (DPT) reaction in cyclic dimer of chloroacetic acid using both classical and path integral Car-Parrinello molecular dynamics. also attempt to quantify errors potential energy surface that arise from use a pure density functional. In dynamics clear mechanism can be identified, where asynchronized DPT arises due coupling between O–H stretching oscillator several low intermolecular vibrational modes. This is considerably altered when quantum tunneling...
Lithium bonding in lithium 2-pyridyl-N-oxide acetate has been investigated using classic Car–Parrinello molecular dynamics (CPMD) and the path integral approach [path integrals (PIMD)]. The simulations have performed 300 K. Structures, energies, trajectories determined. CPMD results show that atom is generally equidistant between heavy atoms (O⋯Li⋯O) bridge. Applying quantum effects through PIMD leads to similar conclusion. theoretical infrared spectrum also determined calculations. This...
The simple organic crystal formamidinium iodide (FAI) appeared to be a novel semiconducting material in wide temperature range. electric properties of FAI and the role cation (FA+) molecular mechanism solid-to-solid phase transitions (at 345 K (III → II) 388 (II I)) were analysed. creation ferroelastic domain structure phases III II was proved on basis observation under polarizing microscope. Moreover, arrangement dipolar FA+ studied by 1H NMR (spin-lattice relaxation time) vibrational...
Abstract Reaction of 1,2‐di(tetrazol‐2‐yl)ethane (ebtz) with Fe(BF 4 ) 2 ⋅6 H O in different nitriles yields one‐dimensional coordination polymers [Fe(ebtz) (RCN) ](BF ⋅ n RCN ( n= for R=CH 3 1 and 0 R=C 5 C 7 ), CH Cl )) exhibiting spin crossover (SCO). SCO – is complete occurs above 160 K. In , it shifted to lower temperatures accompanied by wide hysteresis T 1/2 ↓ =78 K, ↑ =123 K) proceeds extremely slowly. Isothermal (80 time‐resolved single‐crystal X‐ray diffraction studies revealed a...
In this paper are presented the results of theoretical studies structure and proton motion in very short O···O intramolecular hydrogen bonds two molecular crystals. A comparison was conducted between 3-cyano-2,4-pentanedione (I) 4-cyano-2,2,6,6-tetramethyl-3,5-heptanedione (II) solid state. The dynamics O-H···O bond were investigated he NVT ensemble at 298 50 K, respectively, for crystals I II using Car-Parrinello path integral dynamics. Very large delocalization bridging noted especially...
Car-Parrinello (CPMD) and path integral molecular dynamics (PIMD) simulations were carried out for 1-(phenylazo)-2-naphthol (I) 1-(4-F-phenylazo)-2-naphthol (II) (Sudan I) in vacuo the solid state at 298 K. The fast proton transfer (FPT) tautomerism ketohydrazone-azoenol systems have been analyzed on basis of CPMD PIMD methods level. two-dimensional free-energy landscape reaction coordinate δ-parameter RN···O distances shows NH tautomer to be more favorable gas phase as well according CP PI...
Car‐Parrinello and path integrals molecular dynamics (CPMD PIMD) simulations were carried out for the 10π‐electron aromatic systems: 2‐hydroxy‐2,4,6‐cycloheptatrien‐1‐one, commonly known as Tropolone (I) 2‐hydroxy‐2,4,6‐cycloheptatriene‐1‐thione, called Thiotropolone (II) in vacuo solid state. The extremely fast proton transfer (FPT) “prototropy” tautomerism keto‐enol (thione‐enethiol) systems have been analyzed on basis of CPMD PIMD methods level. Comparisons two‐dimensional (2D)...
Halobismuthates(III) and haloantimonates(III) with the R3MX6 chemical composition create a new broadly unexplored class of ferroelectric compounds. In this paper, we report haloantimonate(III) comprising an aromatic (1,2,4-triazolium) cation, i.e., (C2N3H4)3[SbBr6] (TBA). Temperature-resolved structural spectroscopic studies indicate that TBA undergoes two solid-solid phase transitions between tetragonal [P42/m (I)] monoclinic [P21/n (II) P21 (III)] phases. experiences...
The molecular complexes of the pyrazine derivatives with anilic acids were analyzed in terms structure molecules, vibrational spectra, INS,<sup>1</sup>HNMR and theoretical approach.