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Density functional theory for magnetic resonance parameters of radicals
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-2729-0290
2003 (English)Licentiate thesis, comprehensive summary (Other scientific)
Place, publisher, year, edition, pages
Stockholm: KTH , 2003. , vii, 30 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-1610ISBN: 91-7283-498-6 (print)OAI: oai:DiVA.org:kth-1610DiVA: diva2:7538
Note
QC 20100629Available from: 2003-08-26 Created: 2003-08-26 Last updated: 2010-06-29Bibliographically approved
List of papers
1. Calculations of nuclear magnetic shielding in paramagnetic molecules
Open this publication in new window or tab >>Calculations of nuclear magnetic shielding in paramagnetic molecules
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 118, no 6, 2550-2561 p.Article in journal (Refereed) Published
Abstract [en]

We propose and evaluate first principles methods for calculating the nuclear shielding tensor in open-shell, paramagnetic molecules, dealing with the case of small spin-orbit coupling that, in turn, implies the best applicability to light, organic compounds. The formalism is consistent up to second order in the fine structure constant, and includes orbital, fully anisotropic dipolar, and isotropic contact contributions to the tensor. The proposed method is implemented within the ab initio single- and multiconfiguration self-consistent field as well as density functional theory frameworks. The applications include small main-group radicals and larger nitroxide radicals. The analysis of the results and comparison with the experimental nuclear magnetic resonance data, which are available for the latter compounds, indicate promising accuracy and applicability of the density functional theory method to chemically interesting problems.

Keyword
HYPERFINE COUPLING-CONSTANTS, DENSITY-FUNCTIONAL CALCULATIONS, GENERALIZED GRADIENT APPROXIMATION, CONSISTENT-FIELD CALCULATIONS, SPIN-ORBIT PSEUDOPOTENTIALS, INHOMOGENEOUS ELECTRON-GAS, CORRELATION-ENERGY, EXCHANGE-ENERGY, WAVE-FUNCTIONS, RADICALS
National Category
Physical Sciences
Identifiers
urn:nbn:se:kth:diva-13644 (URN)10.1063/1.1535904 (DOI)000180564800012 ()
Note
QC 20100624Available from: 2010-06-24 Created: 2010-06-22 Last updated: 2010-09-23Bibliographically approved
2. Influence of hydrogen bonding in the paramagnetic NMR shieldings of nitronylnitroxide derivative molecules
Open this publication in new window or tab >>Influence of hydrogen bonding in the paramagnetic NMR shieldings of nitronylnitroxide derivative molecules
2004 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 108, no 4, 1197-1206 p.Article in journal (Refereed) Published
Abstract [en]

We apply our recently developed methodology for first-principles computations of paramagnetic NMR shieldings and explore the shieldings in a selected set of radicals that form core units in molecular magnets. The influence on these parameters of hydrogen bonding, that corresponds to the crystal environment, is the prime objective of the study. Nitronylnitroxide radicals with the hydroxyphenyl group in the ortho, meta, and para positions, as well as p-methoxyphenyl derivatives, are chosen for this purpose. The strong (NOHO)-H-... hydrogen bonding in the real crystal structure has been simulated by adding water molecules in the twelve molecular complexes investigated. Comparison of calculated and experimental data is made by taking the special features of the solid state and solution environments into account. The observed change in the shielding constant due to hydrogen bonding is explained by the spin delocalization picture; the dominating contribution is the temperature-dependent contact shielding containing the isotropic hyperfine coupling constant.

Keyword
NITRONYL NITROXIDE RADICALS, POLARIZED NEUTRON-DIFFRACTION, SPIN-ORBIT PSEUDOPOTENTIALS, DENSITY-FUNCTIONAL THEORY, AB-INITIO, FERROMAGNETIC INTERACTIONS, ORGANIC FERROMAGNET, MAGNETIC-PROPERTIES, AMINOXYL RADICALS, CRYSTAL PACKING
National Category
Physical Chemistry
Identifiers
urn:nbn:se:kth:diva-13641 (URN)10.1021/jp030693g (DOI)000188535700008 ()2-s2.0-0442295459 (Scopus ID)
Note
QC 20100624Available from: 2010-06-24 Created: 2010-06-22 Last updated: 2011-10-31Bibliographically approved
3. Restricted density functional theory of linear time-dependent properties in open-shell molecules
Open this publication in new window or tab >>Restricted density functional theory of linear time-dependent properties in open-shell molecules
Show others...
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 1, 34-46 p.Article in journal (Refereed) Published
Abstract [en]

In this paper we report the derivation and the performance of a spin-restricted density functional formalism for linear time-dependent properties in open-shell molecules. The formalism is based on an exponential parameterization of the density operator with the response functions defined through Ehrenfest's principle. In addition to the derivation of formulas, details of implementation are given as well as a discussion of numerical results for excitation energies and dynamic polarizabilities for a selected set of radicals.

Keyword
ELECTRONIC ABSORPTION-SPECTRA, HYDROCARBON RADICAL CATIONS, EXCITATION-ENERGIES, RESPONSE THEORY, LOCAL-DENSITY, CONJUGATED MOLECULES, EXCITED-STATES, BASIS-SETS, APPROXIMATION, POLARIZABILITIES
National Category
Physical Sciences Chemical Sciences
Identifiers
urn:nbn:se:kth:diva-13643 (URN)10.1063/1.1577329 (DOI)000183585400006 ()
Note
QC 20100624Available from: 2010-06-24 Created: 2010-06-22 Last updated: 2011-12-15Bibliographically approved
4. Restricted density functional linear response theory: application to electronic g-tensor calculations
Open this publication in new window or tab >>Restricted density functional linear response theory: application to electronic g-tensor calculations
Show others...
(English)Manuscript (preprint) (Other academic)
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-13825 (URN)
Note
qc 20100629Available from: 2010-06-29 Created: 2010-06-29 Last updated: 2010-06-29Bibliographically approved

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