Spin modification of iron(ii) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00519084" target="_blank" >RIV/61388963:_____/20:00519084 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/20:73604328
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2020/DT/C9DT04334A#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2020/DT/C9DT04334A#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c9dt04334a" target="_blank" >10.1039/c9dt04334a</a>

Result language
angličtina
Original language name
Spin modification of iron(ii) complexes via covalent (dative) and dispersion guided non-covalent bonding with N-heterocyclic carbenes: DFT, DLPNO-CCSD(T) and MCSCF studies
Original language description
This paper reports a systematic quantum chemical study of the complexation of iron(ii) phthalocyanine (FePc) and Fe(ii)-porphyrazine (FePz) complexes with N-heterocyclic carbenes. The complex can be stabilised either in a singlet or in a triplet state depending on the choice of substituents in the same carbene core. Here, the spin crossover is invoked either via direct bonding or via a dispersion guided non-covalent interaction. Stabilization of intermediate spin of Fe(ii) phthalocyanine/Fe(ii)-porphyrazine type systems via complexation with carbenes is hitherto unknown. For calculations we have considered a wide range of density functional theory (DFT) levels, including GGA, hybrid and double hybrid functionals. The results obtained using DFT are further supported by domain-based local pair natural orbital-CCSD(T) (DLPNO-CCSD(T)) and multi-configurational self-consistent field (MCSCF) results.
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
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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