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Relativistic nuclear shieldings obtained by linear and quadratic density functional response theory
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-2729-0290
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0002-9123-8174
(English)Manuscript (Other academic)
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-5750OAI: oai:DiVA.org:kth-5750DiVA: diva2:10224
Note
QC 20100624Available from: 2006-05-17 Created: 2006-05-17 Last updated: 2011-02-04Bibliographically approved
In thesis
1. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy
Open this publication in new window or tab >>Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy
2006 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. Relativistic corrections can be generated by spin-orbit interactions or by scalar relativistic effects due to high velocity electrons in the atomic core region of heavy atoms. In this work, the evaluation of nuclear magnetic resonance (NMR) parameters is considered, the nuclear shielding tensor and the indirect nuclear spin-spin coupling tensor. For series of homologous compounds, it is found that both types of corrections to these parameters are increasing in size upon substitution of a constituent atom by a heavier element, but that their relative importance is system dependent. The obtained results are compatible with the ones provided by electron correlated ab initio methods, and a qualitative agreement with experimentally determined parameters is overall achieved. The methodology presented in this thesis aims to be a practical approach which can be applied in the study of molecular properties of large systems.

This thesis also addresses the calculation of hyperfine coupling constants, and evaluates a novel approach to the treatment of spin-polarization in spin restricted calculations without the spin contamination associated with spin unrestricted calculations.

Place, publisher, year, edition, pages
Stockholm: Bioteknologi, 2006. v, 28 p.
Keyword
nuclear spin-spin coupling tensor, nuclear shielding tensor, heavy atom effect, hyperfine coupling tensor, restricted-unrestricted approach
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-3971 (URN)91-7178-351-2 (ISBN)
Presentation
2006-05-30, Sal FB53, AlbaNova, Stockholm, 10:00
Opponent
Supervisors
Note
QC 20101122Available from: 2006-05-17 Created: 2006-05-17 Last updated: 2010-11-22Bibliographically approved
2. Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
Open this publication in new window or tab >>Density Functional Theory for EPR and NMR Spin Hamiltonian Parameters
2004 (English)Doctoral thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH, 2004. v, 51 p.
Keyword
DFT, EPR, NMR, response theory
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-3760 (URN)91-7283-748-9 (ISBN)
Public defence
2004-05-27, 00:00
Note
QC 20100622Available from: 2004-05-26 Created: 2004-05-26 Last updated: 2011-09-16Bibliographically approved

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Vahtras, Olav

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