Spin Crossover in Iron(II) Porphyrazine Induced by Noncovalent Interactions Combined with Hybridization of Iron(II) Porphyrazine and Ligand's Orbitals: CASPT2, CCSD(T), and DFT Studies

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F19%3A00509721" target="_blank" >RIV/61388963:_____/19:00509721 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/19:73595485
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05352" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpcc.9b05352</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpcc.9b05352" target="_blank" >10.1021/acs.jpcc.9b05352</a>

Result language
angličtina
Original language name
Spin Crossover in Iron(II) Porphyrazine Induced by Noncovalent Interactions Combined with Hybridization of Iron(II) Porphyrazine and Ligand's Orbitals: CASPT2, CCSD(T), and DFT Studies
Original language description
Spin crossover processes invoked by external stimuli, e.g., temperature, pressure, irradiation with light, electric or magnetic field, as well as formation of dative bond, are well-known phenomena. The effect of weak noncovalent interactions on spin crossover is, however, much less explored. To improve understanding of the origin of spin crossover processes driven by noncovalent interactions, the multireference and density functional theory calculations are performed on iron(II) porphyrazine complexes with CO, NO, benzene, and pyridinyl radicals. The electron structure analyses are performed to discuss the differences in the nature of covalent and noncovalent bonding of CO and NO in axial and parallel orientations, respectively, as well as noncovalent bonding of benzene and pyridinyl radical with iron(II) porphyrazine. It is shown that the weak intermixing between the d orbitals of the metal center and suitably oriented p-orbitals of N-containing ligands are responsible for their stronger influence on the spin crossover compared to those CO and benzene ligands.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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