Výsledky vyhledávání - "Adam Stępniewski"

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Ammonia-modified Co(ii) sites in zeolites: spin and electron density redistribution through the CoII–NO bond

Autor: Ewa Broclawik, Mariusz Radoń, Kinga Góra-Marek, Adam Stępniewski

Publikováno v: Physical Chemistry Chemical Physics. 18:3716-3729

Electronic factors essential for the bonding of a non-innocent NO ligand to ammonia-modified Co(2+) sites in cobalt-exchanged zeolites are examined for small cluster models using DFT and advanced correlated wave function calculations. The analysis of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11bb3560c2d78a968c2af5b2f2b38d60
https://doi.org/10.1039/c5cp07452e

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The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study

Autor: Ewa Broclawik, Kinga Góra-Marek, Mariusz Radoń, Adam Stępniewski, Tomáš Bučko

Publikováno v: Journal of Molecular Modeling

This work is focused on the donor properties of cobalt-exchanged cationic sites in zeolites. It is based on cluster and periodic density functional theory modeling for relevant {[Co(II)(NH3)n]–NO} adducts, where Co(II) means a cobalt cation embedde

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::88a24fd7ee58de84d632399a8218ed31
https://doi.org/10.1007/s00894-017-3322-z

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Nitric oxide as a non-innocent ligand in (bio-)inorganic complexes: Spin and electron transfer in FeIINO bond

Autor: Mariusz Radoń, Ewa Broclawik, Adam Stępniewski

Publikováno v: Journal of Inorganic Biochemistry

The nature of electron density transfer upon bond formation between NO ligand and Fe(II) center is analyzed on the basis of DFT calculation for two {Fe–NO} 7 complexes with entirely diverse geometric and electronic structures: Fe II P(NH 3 )NO (wit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0e4d9a392beffabd15b1a08b6582059

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Electronic propensity of Cu(II) versus Cu(I) sites in zeolites to activate NO — Spin- and orbital-resolved Cu–NO electron transfer

Autor: Paweł Kozyra, Adam Stępniewski, Jerzy Datka, Mariusz Radoń, Ewa Broclawik

Publikováno v: Canadian Journal of Chemistry. 91:538-543

Electronic factors responsible for the notable decline of NO activation by Cu(II) with respect to Cu(I) sites in zeolites are investigated within spin-resolved analysis of electron transfer channels between the copper center and the substrate. The re

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::90bb5025ffe6cbdcd87df0bc4964c88b
https://doi.org/10.1139/cjc-2012-0536

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Ammonia-modified Co(II) sites in zeolites : IR spectroscopy and spin resolved charge transfer analysis for NO adsorption complexes

Autor: Mariusz Radoń, Kinga Góra-Marek, Adam Stępniewski, Ewa Broclawik

IR spectroscopic studies and quantum chemical modeling (aided by the analysis of charge transfer processes between co-adsorbed ammonia and the Co(II)-NO adduct) evidence that donor ammonia molecules, ligated to extraframework Co(2+) centers in zeolit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19d99a5ee2dcffa287e46347e1a05fef
http://ruj.uj.edu.pl/xmlui/handle/item/10047

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