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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

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Abstract

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.

Graphical abstract: 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

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Publication details

The article was received on 10 Sep 2019, accepted on 20 Nov 2019 and first published on 21 Nov 2019


Article type: Paper
DOI: 10.1039/C9DT04334A
Dalton Trans., 2020, Advance Article

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    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

    D. Manna, R. Lo and P. Hobza, Dalton Trans., 2020, Advance Article , DOI: 10.1039/C9DT04334A

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