Abstract
AbstractThe 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
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
