Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants

doi:10.1016/j.saa.2003.10.043

Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants

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Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants

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title:	Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants
author:	Sojka Zbigniew , Pietrzyk Piotr
journal title:	Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
title of volume:	EMARDIS-8 : recent achievements in fundamental and practical aspects of EPR
volume:	60
issue:	6
date of publication :	2004
pages:	1257-1265
ISSN:	1386-1425
eISSN:	1873-3557
DOI:	10.1016/j.saa.2003.10.043
notes:	Bibliogr. s. 1265.
language:	English
journal language:	English
abstract in English:	Structure sensitivity of the hyperfine coupling constants was investigated by means of DFT calculations for selected surface paramagnetic species. A CH2OH 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 [Si5O8H10] cluster, whereas the zeolite hosting sites were epitomized by [Si4AlO5(OH)10]− cluster. Three different coordination modes of the CH2OH radical were considered and the isotropic and 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 η1-N{CuNO}11 and η1-O{CuNO}11 linkage isomers were calculated at the BPW91/LanL2DZ and 6-311G(df) level. For the most stable η1-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.
keywords in English:	EPR, DFT, hyperfine coupling constants, Cu-ZSM-5, nitric oxide, CH_2OH radical
affiliation:	Wydział Chemii : Zakład Chemii Nieorganicznej
type:	journal article
subtype:	academic paper

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Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants

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Paramagnetic species on catalytic surfaces : DFT investigations into structure sensitivity of the hyperfine coupling constants

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