Comparative density-functional study of the electron
paramagnetic resonance parameters of amavadin

J 2005

Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin

REMENYI, C.; Markéta MUNZAROVÁ a Martin KAUPP

Základní údaje

Originální název

Comparative density-functional study of the electron paramagnetic resonance parameters of amavadin

Název česky

Srovnanaci studie EPR-parametru amavadinu metodou funkcionalu hustoty

Autoři

REMENYI, C.; Markéta MUNZAROVÁ a Martin KAUPP

Vydání

Journal of Physical Chemistry B, USA, The American Chemical Society, 2005, 1089-5639

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 2.898

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/05:00021718

Organizační jednotka

Přírodovědecká fakulta

UT WoS

000227479400076

Klíčová slova anglicky

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

Štítky

AMANITA-MUSCARIA, COUPLING TENSORS, EXCHANGE-CORRELATION POTENTIALS, g-tensors, KOHN-SHAM THEORY, MOLECULAR HYPERFINE INTERACTIONS, SHIELDING CONSTANTS, SPIN-ORBIT OPERATORS, TRANSITION-METAL-COMPLEXES, VANADIUM COMPOUND

Změněno: 31. 10. 2006 11:39, doc. Mgr. Markéta Munzarová, Dr. rer. nat.

Anotace

ORIG CZ

V originále

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.

Česky

Elektronicke g-tensory a hyperjemne stepici tensory byly vypocteny pro amavadin, neobvykly 8-koordinovany komplex vanadu(IV) izolovaneho z hub Amanita Muscaria.

Návaznosti

MSM0021622413, záměr

Název: Proteiny v metabolismu a při interakci organismů s prostředím

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Proteiny v metabolismu a při interakci organismů s prostředím

Citovat

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.

@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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