Výsledky vyhledávání - "Natalia Zarycz"

Computational study of basis set and electron correlation effects on anapole magnetizabilities of chiral molecules

Autor: Marta B. Ferraro, Natalia Zarycz, Stefano Pelloni, Patricio Federico Provasi, Gabriel Ignacio Pagola, Paolo Lazzeretti

Publikováno v: Journal of Computational Chemistry. 37:1552-1558

In the presence of a static, nonhomogeneous magnetic field, represented by the axial vector B at the origin of the coordinate system and by the polar vector C=∇×B, assumed to be spatially uniform, the chiral molecules investigated in this paper ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91eaee0232fef3e21a74e554895a140c
https://doi.org/10.1002/jcc.24369

Zobrazit plný text záznamu

Analysis of Electron Correlation Effects and Contributions of NMR J-Couplings from Occupied Localized Molecular Orbitals

Autor: Gustavo A. Aucar, Natalia Zarycz

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

NMR J-coupling calculations at the secondorder of polarization propagator approach, SOPPA, are among the most reliable. They include a high percentage of the total electron correlation effects in saturated and unsaturated molecular systems. Furthermo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8800e65b47f1fa3f45395d8c494e8feb
https://doi.org/10.1021/jp209850z

Zobrazit plný text záznamu

Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (in Situ NMP) of Vinyl Monomers

Autor: Benoît Champagne, Natalia Zarycz, Christophe Detrembleur, Christine Jérôme, Valérie Sciannamea, Edith Botek

Publikováno v: The Journal of Physical Chemistry B. 112:10432-10442

Density functional theory (DFT) calculations have been performed to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of different theoretical methods has been substantiated

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd9537dfb93edf7f68460b4e7373eda0
https://doi.org/10.1021/jp803552x

Zobrazit plný text záznamu

In situ nitroxide-mediated polymerization of styrene promoted by the N-tert-butyl―isopropylnitrone/bpo pair: ESR investigations

Autor: Didier Gigmes, Jean-Louis Clément, Christine Jérôme, Laurent Autissier, Natalia Zarycz, Valérie Sciannamea, Christophe Detrembleur, Jean-Marie Catala, Benoît Champagne, Edith Botek

Publikováno v: Journal of Polymer Science Part A: Polymer Chemistry
Journal of Polymer Science Part A: Polymer Chemistry, Wiley, 2013, 51 (8), pp.1786--1795. ⟨10.1002/pola.26559⟩
Journal of Polymer Science Part A: Polymer Chemistry, 2013, 51 (8), pp.1786--1795. ⟨10.1002/pola.26559⟩

International audience; The styrene polymerization initiated by benzoyl peroxide (BPO) in the presence of N-tert-butyl―isopropylnitrone as nitroxide precursor is well-controlled provided that a prereaction between the nitrone and BPO is carried out

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8442ef9c23391d92d2ea39cb2468c58
https://hal-amu.archives-ouvertes.fr/hal-01460453

Zobrazit plný text záznamu

The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method

Autor: Natalia Zarycz, Gustavo A. Aucar

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Calculations of NMR J-coupling with polarization propagators are not invariant under unitary transformations at second order level of approach, second order polarization propagator approach (SOPPA). They are only invariant at first order or random ph

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::48a613a211b3ed40357230a121b5f596
https://pubmed.ncbi.nlm.nih.gov/22583218

Zobrazit plný text záznamu

Electron spin resonance spectra of nitroxyl radicals

Autor: Christophe Detrembleur, Valérie Sciannamea, Benoît Champagne, Natalia Zarycz, Edith Botek

Publikováno v: AIP Conference Proceedings.

Hyperfine coupling constants (HFCCs) of nitroxyl radicals were calculated using density functional theory (DFT) to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of differ

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9d9f416c280ab0ed8eae6540193aeb1
https://doi.org/10.1063/1.4771825

Zobrazit plný text záznamu

NMR Spectroscopic Parameters of Molecular Systems with Strong Hydrogen Bonds

Autor: Carlos O. Della Védova, Natalia Zarycz, Gustavo A. Aucar

A series of closed H-bonded molecules that have (or not) delocalized bonds were studied. The dependence of both NMR spectroscopic parameters σ and J-couplings, and also the energy stability of such molecules with H-bond strength, were analyzed. The

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::989849f10653b2ae92adbf03a90ab433
https://pubs.acs.org/doi/full/10.1021/jp1019334

Zobrazit plný text záznamu

Theoretical NMR spectroscopic analysis of the intramolecular proton transfer mechanism in ortho-hydroxyaryl (Un-)substitued Schiff bases

Autor: Gustavo A. Aucar, Natalia Zarycz

Publikováno v: The journal of physical chemistry. A. 112(37)

Both NMR spectroscopic parameters are calculated as a function of the distance d(N-H) of the O...H...N subsystem of (un- or Z-) substituted ortho-hydroxyaryl Schiff bases, with Z = 4-OMe and 5-Cl. Typical patterns for NMR J couplings and magnetic shi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f51c98c1fa09a5114659abd8e9aa2f1d
https://pubmed.ncbi.nlm.nih.gov/18729345

Zobrazit plný text záznamu

Akademický článek

NMR Spectroscopic Parameters of Molecular Systems with Strong Hydrogen Bonds.

Autor: Natalia Zarycz, Gustavo A. Aucar, Carlos O. Della Védova

Publikováno v: Journal of Physical Chemistry A; Jul2010, Vol. 114 Issue 26, p7162-7172, 11p

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání