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The lanthanide contraction within the sparkle model
Author(s) -
Freire Ricardo O.,
Simas Alfredo M.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22878
Subject(s) - lanthanide contraction , lanthanide , isostructural , a priori and a posteriori , contraction (grammar) , rationalization (economics) , chemistry , quantum , quantum chemical , crystallography , physics , crystal structure , molecule , quantum mechanics , ion , organic chemistry , medicine , philosophy , epistemology
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(H 2 O) 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
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