NDLI: The Curious Case of the Allyl Ligand: A Study in Applying the 18-Electron Rule

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The Curious Case of the Allyl Ligand: A Study in Applying the 18-Electron Rule

Content Provider	Springer Nature Link
Author	Waldhart, Greyson W. Webster, Albert J. Schreiber, Brittany M. Siedschlag, Randall B. D’Acchioli, Jason S.
Copyright Year	2013
Abstract	The 18-electron rule is an incredibly powerful tool for explaining the properties and reactivities of organometallic complexes. With the rule, however, comes the difficulty of choosing a method of implementing it, i.e. what many popular texts refer to as the “donor-pair” (ionic) method or the “neutral-ligand” method. The choice becomes particularly difficult when ligands can be counted in multiple ways via the donor-pair method, as in the case of the allyl ligand. In this investigation we hope to show that a choice of counting method can be chosen based on experimental intuition, as supported by a density functional theory (DFT) investigation. The natural electronic charge of metals, the η$^{3}$-π-allyl (or simply the allyl) ligand, and the η$^{3}$-cyclopropenyl ligand are discussed for a variety of organometallic complexes. A variety of DFT exchange-correlation functionals and basis sets, coupled with the Natural Population Analysis method of Landis and Weinhold, reveal the allyl ligand’s charge in a complex can be traced back to its experimental precursor. These results emphasize that the 18-electron rule is not merely a bookkeeping device and that the donor-pair method in the case of the allyl ligand holds more utility than the neutral-ligand method.
Starting Page	87
Ending Page	94
Page Count	8
File Format	PDF
ISSN	15741443
Journal	Journal of Inorganic and Organometallic Polymers and Materials
Volume Number	24
Issue Number	1
e-ISSN	15741451
Language	English
Publisher	Springer US
Publisher Date	2013-09-17
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	18-Electron rule Allylic complexes Density functional theory Natural population analysis (NPA) Donor-pair (ionic) method Neutral-ligand method Inorganic Chemistry Organic Chemistry Polymer Sciences
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Polymers and Plastics

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