Magnetic Interactions in Dimeric Transition Metal Complexes: Basic erythro - Chromium(III)

Sonia Flores, D. E. Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

First principles density functional theory is utilized to describe electronic structure and magnetic interactions between Cr(III) ions in linear and bent geometry of [cis-[hydroxotetramminechromium-μ-hydroxopentamminechromium]4+. The effective exchange parameter J is extracted and compared with empirical values fitted to experimental data. The calculated value J = 48 K for bent geometry compares well with the 30 K experimental value; the magnetic interaction is an order of magnitude larger in the linear configuration. Low-lying optical transitions are analyzed, making use of the transition state scheme, and are in semiquantitative agreement with experimental absorption.

Original languageEnglish (US)
Pages (from-to)6346-6353
Number of pages8
JournalInorganic chemistry
Volume37
Issue number24
DOIs
StatePublished - Jan 1 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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