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Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants
EPR
DFT
hyperfine coupling constants
Cu-ZSM-5
nitric oxide
Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species.
| dc.abstract.en | Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species. $A\cdot CH_{2}OH$ radical trapped on silica and intrazeolite copper nitrosyl adducts encaged in ZSM-5 were taken as the examples. The surface of amorphous silica was modeled with a $[Si_{5}O_{8}H_{10}]$ cluster, whereas the zeolite hosting sites were epitomized by $[Si_{4}S=AlO_{5}(OH)_{10}]^{-}$ cluster. Three different coordination modes of the $\cdot CH_{2}OH$ radical were considered and the isotropic $^{13}\textrm{C}$ and $^{1}\textrm{H}$ hyperfine constants of the resultant van der Waals complexes, calculated with B3LYP/6-311G(d), were discussed in terms of the angular deformations caused by hydrogen bonds with the cluster. The magnetic parameters of the $\eta^{1}-N(CuNO)^{11}$ and $\eta^{1}-O(CuNO)^{11}$ linkage isomers were calculated at the BPW91/LanL2DZ and 6-311G(df) level. For the most stable $\eta^{1}-N$ adduct a clear dependence of the spin density distribution within the Cu-NO moiety on changes in the Cu-N-O angle and the Cu-N bond distance was observed and accounted for by varying spin polarization and delocalization. | pl |
| dc.affiliation | Wydział Chemii : Zakład Chemii Nieorganicznej | pl |
| dc.contributor.author | Sojka, Zbigniew - 131982 | pl |
| dc.contributor.author | Pietrzyk, Piotr - 131389 | pl |
| dc.date.accessioned | 2019-07-08T09:03:10Z | |
| dc.date.available | 2019-07-08T09:03:10Z | |
| dc.date.issued | 2004 | pl |
| dc.description.additional | Bibliogr. s. 1265. | pl |
| dc.description.number | 6 | pl |
| dc.description.physical | 1257-1265 | pl |
| dc.description.volume | 60 | pl |
| dc.identifier.doi | 10.1016/j.saa.2003.10.043 | pl |
| dc.identifier.eissn | 1873-3557 | pl |
| dc.identifier.issn | 1386-1425 | pl |
| dc.identifier.project | ROD UJ / O | pl |
| dc.identifier.uri | https://ruj.uj.edu.pl/xmlui/handle/item/78658 | |
| dc.language | eng | pl |
| dc.language.container | eng | pl |
| dc.rights | Dodaję tylko opis bibliograficzny | * |
| dc.rights.licence | bez licencji | |
| dc.rights.uri | * | |
| dc.subject.en | EPR | pl |
| dc.subject.en | DFT | pl |
| dc.subject.en | hyperfine coupling constants | pl |
| dc.subject.en | Cu-ZSM-5 | pl |
| dc.subject.en | nitric oxide | pl |
| dc.subject.en | $CH_2OH$ radical | pl |
| dc.subtype | Article | pl |
| dc.title | Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants | pl |
| dc.title.journal | Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy | pl |
| dc.title.volume | EMARDIS-8 : recent achievements in fundamental and practical aspects of EPR | pl |
| dc.type | JournalArticle | pl |
| dspace.entity.type | Publication |