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- W2005804568 abstract "The chelate effect has been theoretically studied at the Becke's three-parameter exchange functional and the gradient-corrected functional of Lee, Yang, and Paar/double-ζ polarization level of theory. The influence of ligand, metal, and halogen nature on the chelate effect was analyzed for complexes of group 14 element tetrahalides with monodentate and bidentate nitrogen-containing donors. It is shown that the large reorganization energy of the 2,2′-bipyridine ligand (≈32 kJ mol-1) shadows the chelate effect. The same conclusion holds for other ligands, which undergo significant reorganization upon complex formation. 1,10-Phenanthroline does not have such a large reorganization energy, and its complexes are therefore more stable in the gas phase than are complexes with bipyridine. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004" @default.
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- W2005804568 date "2004-01-01" @default.
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- W2005804568 title "Chelate effect: The importance of reorganization energy" @default.
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- W2005804568 doi "https://doi.org/10.1002/qua.20094" @default.
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