Intra-molecular magnetic exchange interaction in the tripyridinium bis[tetrachloroferrate(iii)] chloride molecular magnet: a broken symmetry-DFT study1. Issue 29 (7th August 2015)

• Record Type: Journal Article
• Authors: Baniasadi, F.; Tehranchi, M. M.; Fathi, M. B.; Safari, N.; Amani, V.
• Is Part Of: Physical chemistry chemical physics. Volume 17:Issue 29(2015)
• Page Start: 19119
• Page End: 19125
• Publication Date: 2015-08-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp02770e
• Languages: English
• ISSNs: 1463-9076

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj268sg5fq" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />A superexchange interaction path between Fe–Fe in (FeCl₄)₂(py·H)₃Cl is illustrated making use of electronic spin density maps (ESDM) and the magnetic coupling constant is calculated using the BS-DFT method as <italic>J</italic>_Fe–Fe = 13.2062 kJ mol⁻¹.</p> </abstract>