Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states

Bartosz Trzaskowski; Andrzej Les; Ludwik Adamowicz

doi:10.3390/i4080503

Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states

Bartosz Trzaskowski, Andrzej Les, Ludwik Adamowicz

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

19 Scopus citations

Abstract

Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for (MnX₆, X = H ₂O, F^-, CN^-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.

Original language	English (US)
Pages (from-to)	503-511
Number of pages	9
Journal	International journal of molecular sciences
Volume	4
Issue number	8-9
DOIs	https://doi.org/10.3390/i4080503
State	Published - 2003

Keywords

Ab Initio
Density functional theory
Manganese
Spin-state

ASJC Scopus subject areas

Catalysis
Molecular Biology
Spectroscopy
Computer Science Applications
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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title = "Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states",

abstract = "Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for (MnX6, X = H 2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.",

keywords = "Ab Initio, Density functional theory, Manganese, Spin-state",

author = "Bartosz Trzaskowski and Andrzej Les and Ludwik Adamowicz",

year = "2003",

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language = "English (US)",

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pages = "503--511",

journal = "International journal of molecular sciences",

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T1 - Modelling of octahedral manganese II complexes with inorganic ligands

T2 - A problem with spin-states

AU - Trzaskowski, Bartosz

AU - Les, Andrzej

AU - Adamowicz, Ludwik

PY - 2003

Y1 - 2003

N2 - Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for (MnX6, X = H 2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.

AB - Quantum mechanical ab initio UHF, MP2, MC-SCF and DFT calculations with moderate Gaussian basis sets were performed for (MnX6, X = H 2O, F-, CN-, manganese octahedral complexes. The correct spin-state of the complexes was obtained only when the counter ions neutralizing the entire complexes were used in the modelling at the B3LYP level of theory.

KW - Ab Initio

KW - Density functional theory

KW - Manganese

KW - Spin-state

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U2 - 10.3390/i4080503

DO - 10.3390/i4080503

M3 - Article

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SP - 503

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JO - International journal of molecular sciences

JF - International journal of molecular sciences

IS - 8-9

ER -

Modelling of octahedral manganese II complexes with inorganic ligands: A problem with spin-states

Abstract

Keywords

ASJC Scopus subject areas

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