Theory of hyperfine interactions in aqueous Mn3+-porphyrin system

N. Sahoo; T. P. Das

doi:10.1007/BF02407601

Theory of hyperfine interactions in aqueous Mn³⁺-porphyrin system

N. Sahoo, T. P. Das

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The electronic structure and associated magnetic hyperfine properties of Mn³⁺-porphyrin with two ligand water molecules are studied using the Unrestricted Hartree-Fock procedure with an aim to understand the observed anomalous water proton relaxivity associated with Mn³⁺ (TPPS₄). Our results show that the electron spin distribution is strongly localized on the metal ion and the point dipole model seems to be a good approximation for the dipolar hyperfine interactions in this system. It appears that the anomalous relaxivity observed in the Mn³⁺ (TPPS₄) is not due to the strong delocalization of the spin distribution associated with the metal ion and may result from unusual dynamical effects.

Original language	English (US)
Pages (from-to)	1197-1200
Number of pages	4
Journal	Hyperfine Interactions
Volume	61
Issue number	1-4
DOIs	https://doi.org/10.1007/BF02407601
State	Published - Aug 1990
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Nuclear and High Energy Physics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1007/BF02407601

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title = "Theory of hyperfine interactions in aqueous Mn3+-porphyrin system",

abstract = "The electronic structure and associated magnetic hyperfine properties of Mn3+-porphyrin with two ligand water molecules are studied using the Unrestricted Hartree-Fock procedure with an aim to understand the observed anomalous water proton relaxivity associated with Mn3+ (TPPS4). Our results show that the electron spin distribution is strongly localized on the metal ion and the point dipole model seems to be a good approximation for the dipolar hyperfine interactions in this system. It appears that the anomalous relaxivity observed in the Mn3+ (TPPS4) is not due to the strong delocalization of the spin distribution associated with the metal ion and may result from unusual dynamical effects.",

author = "N. Sahoo and Das, {T. P.}",

year = "1990",

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doi = "10.1007/BF02407601",

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T1 - Theory of hyperfine interactions in aqueous Mn3+-porphyrin system

AU - Sahoo, N.

AU - Das, T. P.

PY - 1990/8

Y1 - 1990/8

N2 - The electronic structure and associated magnetic hyperfine properties of Mn3+-porphyrin with two ligand water molecules are studied using the Unrestricted Hartree-Fock procedure with an aim to understand the observed anomalous water proton relaxivity associated with Mn3+ (TPPS4). Our results show that the electron spin distribution is strongly localized on the metal ion and the point dipole model seems to be a good approximation for the dipolar hyperfine interactions in this system. It appears that the anomalous relaxivity observed in the Mn3+ (TPPS4) is not due to the strong delocalization of the spin distribution associated with the metal ion and may result from unusual dynamical effects.

AB - The electronic structure and associated magnetic hyperfine properties of Mn3+-porphyrin with two ligand water molecules are studied using the Unrestricted Hartree-Fock procedure with an aim to understand the observed anomalous water proton relaxivity associated with Mn3+ (TPPS4). Our results show that the electron spin distribution is strongly localized on the metal ion and the point dipole model seems to be a good approximation for the dipolar hyperfine interactions in this system. It appears that the anomalous relaxivity observed in the Mn3+ (TPPS4) is not due to the strong delocalization of the spin distribution associated with the metal ion and may result from unusual dynamical effects.

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JO - Hyperfine Interactions

JF - Hyperfine Interactions

IS - 1-4

ER -

Theory of hyperfine interactions in aqueous Mn³⁺-porphyrin system

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