Metal Ions Play Different Roles in the Third‐Order Nonlinear Optical Properties of d¹⁰ Metal–Organic Clusters

Abstract

The heavy-atom effect cannot explain the difference in the third-order nonlinear optical properties of the clusters [Ag10(dcapp)4](OH)2⋅12 H2O (1, see structure), [Zn4O(dcapp)3]⋅6 H2O (2), and [Hg2(dcapp)2] (3) (H2dcapp=2,6-dicarboxamido-2-pyridylpyridine). Quantum chemical calculations show that the NLO properties of 1 are controlled both by the metal and the ligand, while those of 2 and 3 are controlled by the ligand only. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2005/z463004_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.