Open AccessAb Initio Study of the Possible Single-Center Units for Binuclear Iron Complex [Fe2(bpym)3Cl4]
Author(s) -
Andrei Tihonovschi
Publication year - 2008
Publication title -
chemistry journal of moldova
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.275
H-Index - 5
eISSN - 2345-1688
pISSN - 1857-1727
DOI - 10.19261/cjm.2008.03(2).02
Subject(s) - excited state , chemistry , ground state , singlet state , ab initio , crystallography , center (category theory) , atomic physics , physics , organic chemistry
In present work we study two possible single-center units for binuclear iron complex Fe2(bpym)3Cl4 –[Fe(bpym)3]2+ and Fe(bpym)2Cl2. The obtained ground states for both studied systems are singlet states. In the case of Fe(bpym)2Cl2 the lowest excited states were calculated to be 240cm-1 (triplet) and 660cm-1 (quintet) above the ground state and so are placed according to Lande rule. These states could be populated at room temperatures. For [Fe(bpym)3]2+ first excited state was found to be about 6000cm-1 above the ground state and so cannot be populated at normal temperatures.