Abstract
Density functional theory has been successfully applied to characterize the electronic structure and the magnetic properties of the mixed-valence dinuclear complex [Fe2(OH)3(tmtacn)2]2±[1],[2], modeled by replacing the tmtacn ligand with 3 ammonia molecules, and the complex [Mn2(O)2(NH3)8]3±[3], where the ammonia modeled two Tren ligands. Spectroscopic and magnetic properties have been computed in nice agreement with the experimental values. Minimum energy path calculations allowed us to compute the frequencies v. associated to the normal coordinate Q. responsible of the delocalization of the extra electron and we present here a procedure for the full characterization of mixed-valence transition metal dimers.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
