The lanthanide contraction within the sparkle model

• Published in: International journal of quantum chemistry Vol. 111; no. 7-8; pp. 1734 - 1739
• Main Authors: Freire, Ricardo O., Simas, Alfredo M.
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01.06.2011
• Subjects: europium; lanthanide complexes; lanthanide contraction; rare-earth complexes; sparkle/PM3
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.22878

The sparkle model has been introduced to allow the a priori quantum chemical calculation of properties, mainly geometries, of lanthanide complexes. In this work, we compute Sparkle/PM3 optimized geometries for the isostructural series of complexes Ln[TREN‐1,2‐HOIQO(H2O)2] and Ln[(H2O)9]3+, with Ln = La‐Lu (except Pm). The results reveal the expected contraction for each series of complexes. We conclude that the lanthanide contraction phenomenon is indeed present within Sparkle/PM3, a fact which can only reinforce the sparkle model as a powerful tool for the prediction and rationalization of the geometric features of lanthanide complexes and for their a priori design. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010