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5th International Conference on Physical and Theoretical Chemistry

Edinburgh, Scotland

Dana Nachtigallová

Dana Nachtigallová

Institute of Organic Chemistry and Biochemistry – CAS, Czech Republic

Title: Experimental and computational studies on the ground state of an isolated Fe(ii)-Phthalocyanine


Biography: Dana Nachtigallová


The electronic ground-state of the isolated Iron(II)Phthalocyanine (FePc) molecule is unknown. Previous experimental studies assigned the triplet as ground-state of FePc but they were performed either in gas phase at high temperature or in crystalline state. Using multi-reference CASPT2 and DMRG calculations we have shown that isolated FePc exhibits a quintet ground-state. This was further supported by Mӧssbauer spectroscopy and magnetic measurements of FePc in frozen non-polar chlorobenzene solvent which mimic the isolated condition of FePc.