Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity
A possibility of the intramolecular ferromagnetic (FM) interaction in pyrazole-bridged dinuclear Mn(II), Fe(II), Co(II), and Ni(II) complexes is examined by density functional theory (DFT) calculations. When azide is used for additional bridging ligand, the complexes indicate the strong antiferromag...
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| Format: | Article |
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MDPI AG
2020-02-01
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| Series: | Magnetochemistry |
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| Online Access: | https://www.mdpi.com/2312-7481/6/1/10 |
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| author | Takuya Fujii Yasutaka Kitagawa Kazuki Ikenaga Hayato Tada Iori Era Masayoshi Nakano |
| author_facet | Takuya Fujii Yasutaka Kitagawa Kazuki Ikenaga Hayato Tada Iori Era Masayoshi Nakano |
| author_sort | Takuya Fujii |
| collection | DOAJ |
| description | A possibility of the intramolecular ferromagnetic (FM) interaction in pyrazole-bridged dinuclear Mn(II), Fe(II), Co(II), and Ni(II) complexes is examined by density functional theory (DFT) calculations. When azide is used for additional bridging ligand, the complexes indicate the strong antiferromagnetic (AFM) interaction, while the AFM interaction becomes very weak when acetate ligand is used. In the acetate-bridged complexes, an energy split of the frontier orbitals suggests the orbital counter-complementarity effect between the d<sub>xy</sub> orbital pair, which contributes to the FM interaction; however, a significant overlap of other d-orbital pairs also suggests an existence of the AFM interaction. From those results, the orbital counter-complementarity effect is considered to be canceled out by the overlap of other d-orbital pairs. |
| first_indexed | 2024-12-12T01:25:35Z |
| format | Article |
| id | doaj.art-03321b2c702a4993ba90afc7c23b78ae |
| institution | Directory Open Access Journal |
| issn | 2312-7481 |
| language | English |
| last_indexed | 2024-12-12T01:25:35Z |
| publishDate | 2020-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Magnetochemistry |
| spelling | doaj.art-03321b2c702a4993ba90afc7c23b78ae2022-12-22T00:43:06ZengMDPI AGMagnetochemistry2312-74812020-02-01611010.3390/magnetochemistry6010010magnetochemistry6010010Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-ComplementarityTakuya Fujii0Yasutaka Kitagawa1Kazuki Ikenaga2Hayato Tada3Iori Era4Masayoshi Nakano5Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, JapanDepartment of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, JapanDepartment of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, JapanDepartment of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, JapanDepartment of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, JapanDepartment of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, JapanA possibility of the intramolecular ferromagnetic (FM) interaction in pyrazole-bridged dinuclear Mn(II), Fe(II), Co(II), and Ni(II) complexes is examined by density functional theory (DFT) calculations. When azide is used for additional bridging ligand, the complexes indicate the strong antiferromagnetic (AFM) interaction, while the AFM interaction becomes very weak when acetate ligand is used. In the acetate-bridged complexes, an energy split of the frontier orbitals suggests the orbital counter-complementarity effect between the d<sub>xy</sub> orbital pair, which contributes to the FM interaction; however, a significant overlap of other d-orbital pairs also suggests an existence of the AFM interaction. From those results, the orbital counter-complementarity effect is considered to be canceled out by the overlap of other d-orbital pairs.https://www.mdpi.com/2312-7481/6/1/10pyrazole-bridged dinuclear metal complexeffective exchange integral (j)density functional theory (dft)broken-symmetry (bs) methodorbital complementarity |
| spellingShingle | Takuya Fujii Yasutaka Kitagawa Kazuki Ikenaga Hayato Tada Iori Era Masayoshi Nakano Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity Magnetochemistry pyrazole-bridged dinuclear metal complex effective exchange integral (j) density functional theory (dft) broken-symmetry (bs) method orbital complementarity |
| title | Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity |
| title_full | Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity |
| title_fullStr | Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity |
| title_full_unstemmed | Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity |
| title_short | Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity |
| title_sort | theoretical study on magnetic interaction in pyrazole bridged dinuclear metal complex possibility of intramolecular ferromagnetic interaction by orbital counter complementarity |
| topic | pyrazole-bridged dinuclear metal complex effective exchange integral (j) density functional theory (dft) broken-symmetry (bs) method orbital complementarity |
| url | https://www.mdpi.com/2312-7481/6/1/10 |
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