| REMENYI, C., Markéta MUNZAROVÁ a Martin KAUPP. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. Journal of Physical Chemistry B. USA: The American Chemical Society, 2005, roč. 109, č. 9, s. 4227-4233. ISSN 1089-5639. |
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@article{699801,
author = {Remenyi, C. and Munzarová, Markéta and Kaupp, Martin},
article_location = {USA},
article_number = {9},
keywords = {TRANSITION-METAL-COMPLEXES; SPIN-ORBIT OPERATORS; MOLECULAR HYPERFINE INTERACTIONS; EXCHANGE-CORRELATION POTENTIALS; KOHN-SHAM THEORY; G-TENSORS; AMANITA-MUSCARIA; SHIELDING CONSTANTS; VANADIUM COMPOUND; COUPLING TENSORS},
language = {eng},
issn = {1089-5639},
journal = {Journal of Physical Chemistry B},
title = {Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin},
volume = {109},
year = {2005}
}
TY - JOUR
ID - 699801
AU - Remenyi, C. - Munzarová, Markéta - Kaupp, Martin
PY - 2005
TI - Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin
JF - Journal of Physical Chemistry B
VL - 109
IS - 9
SP - 4227-4233
EP - 4227-4233
PB - The American Chemical Society
SN - 10895639
KW - TRANSITION-METAL-COMPLEXES
KW - SPIN-ORBIT OPERATORS
KW - MOLECULAR HYPERFINE INTERACTIONS
KW - EXCHANGE-CORRELATION POTENTIALS
KW - KOHN-SHAM THEORY
KW - G-TENSORS
KW - AMANITA-MUSCARIA
KW - SHIELDING CONSTANTS
KW - VANADIUM COMPOUND
KW - COUPLING TENSORS
N2 - Electronic g tensors and hyperfine coupling tensors have been calculated for amavadin, an unusual eight-coordinate vanadium(IV) complex isolated from Amanita muscaria mushrooms. Different density-functional methods have been compared, ranging from local via gradient-corrected to hybrid functionals with a variable Hartree-Fock exchange admixture. For both electron paramagnetic resonance (EPR) properties, hybrid functionals with an appreciable exact-exchange admixture provide the closest agreement with experimental data. Second-order spin-orbit corrections provide non-negligible contributions to the V-51 hyperfine tensor. The orientation of g and A tensors relative to each other also depends on spin-orbit corrections to the A tensor. A rationalization for the close resemblance of the EPR parameters of amavadin to those of the structurally rather different vanadyl complexes is provided, based on the nature of the relevant frontier orbitals.
ER -
REMENYI, C., Markéta MUNZAROVÁ a Martin KAUPP. Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin. \textit{Journal of Physical Chemistry B}. USA: The American Chemical Society, 2005, roč.~109, č.~9, s.~4227-4233. ISSN~1089-5639.
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