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Updated: Jan 19, 2026
Preparation, Purification, and Characterization of Lanthanide Complexes for Use as Contrast Agents for Magnetic Resonance Imaging
Published on: July 21, 2011
Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide-Based Single-Molecule
Abinash Swain1, Arup Sarkar1, Gopalan Rajaraman1
1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400076, India.
Abstract:
Single-molecule magnets based on lanthanides are very attractive due to their potential applications proposed in the area of microelectronic devices. Very recent advances in this area are due to the blend of conventional lanthanide chemistry with organometallic ligands, and several breakthrough achievements are attained with this combination. Ab initio methods based on multi-reference CASSCF calculations are playing a vital role in the design and development of such molecules. In this minireview, we aim to appraise various contributions in the area of organometallic lanthanide complexes (those containing lanthanide-carbon bonds) and describe how these robust wavefunction-based methods have played a constructive role not only in rationalizing the observed magnetic properties but also proven to be a potential predictive tool with some selected examples.
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