Search results for: Emilia Makarewicz

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article

The electronic structure of the xenon insertion compounds XXe–MX2 (X=F, Cl, Br, I; M=B, Al, Ga)

Emilia Makarewicz, Agnieszka J. Gordon, Slawomir Berski

Polyhedron > 2016 > 117 > C > 97-109

Nature of chemical bonding in the XXe–MX₂ (X=F, Cl, Br, I; M=B, Al, Ga) molecules have been investigated using topological analysis of Electron Localisation Function (ELF) and electron density. The wave function has been approximated by the DFT(B3LYP, M062X) and the CCSD methods using all-electron basis sets (TZVPPall, TZVall+) and the ecp-28 approximation for Xe, I with Def2-TZVPPD basis set. Electronic...

article

On the nature of interactions in the F₂OXe^…NCCH₃ complex: Is there the Xe(IV)N bond?

Emilia Makarewicz, Jan Lundell, Agnieszka J. Gordon, Slawomir Berski

Journal of Computational Chemistry > 37 > 20 > 1876 - 1886

Nature of the bonding in isolated XeOF₂ molecule and F₂OXe^…NCCH₃ complexes have been studied in the gas phase (0 K) using Quantum Chemical Topology methods. The wave functions have been approximated at the MP2 and DFT levels of calculations, using the APFD, B3LYP, M062X, and B2PLYP functionals with the GD3 dispersion correction. The nature of the formal XeO bond in the XeOF₂ monomer depends on the...

article

How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)

Emilia Makarewicz, Agnieszka J. Gordon, Slawomir Berski

Structural Chemistry > 2016 > 27 > 1 > 57-64

Nature of bonding in the NgBeS (Ng = Ar, Kr, Xe) molecules has been studied using topological analysis of ELF, ELI-D functions with the wave function approximated at the DFT (M062X, B3LYP + ZORA), MP2, CCSD and CASSCF level of calculations. Both Xe–Be and Be=S bonds display topological features typical for the covalent-dative bonding. The V₂(Xe) attractor characterising electron density, involved...

article

The nature of inter- and intramolecular interactions in F₂OXe^…HX (X= F, Cl, Br, I) complexes

Emilia Makarewicz, Jan Lundell, Agnieszka J. Gordon, Slawomir Berski

Journal of Molecular Modeling > 2016 > 22 > 6 > 1-11

Electronic structure of the XeOF₂ molecule and its two complexes with HX (X= F, Cl, Br, I) molecules have been studied in the gas phase using quantum chemical topology methods: topological analysis of electron localization function (ELF), electron density, ρ(r), reduced gradient of electron density |RDG(r)| in real space, and symmetry adapted perturbation theory (SAPT) in the Hilbert space. The wave...

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Search results for: Emilia Makarewicz

The electronic structure of the xenon insertion compounds XXe–MX2 (X=F, Cl, Br, I; M=B, Al, Ga)

On the nature of interactions in the F₂OXe^…NCCH₃ complex: Is there the Xe(IV)N bond?

How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)

The nature of inter- and intramolecular interactions in F₂OXe^…HX (X= F, Cl, Br, I) complexes

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INFONA - science communication portal

Search results for: Emilia Makarewicz

The electronic structure of the xenon insertion compounds XXe–MX2 (X=F, Cl, Br, I; M=B, Al, Ga)

On the nature of interactions in the F2OXe…NCCH3 complex: Is there the Xe(IV)N bond?

How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D)

The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes

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On the nature of interactions in the F₂OXe^…NCCH₃ complex: Is there the Xe(IV)N bond?

The nature of inter- and intramolecular interactions in F₂OXe^…HX (X= F, Cl, Br, I) complexes