NDLI: Effect of ligand environment on the mechanism of enantiomerization of Be$^{II}$, Zn$^{II}$, and Cu$^{II}$ bischelate complexes

Content Provider	Springer Nature Link
Author	Starikov, A. G. Minyaev, R. M. Minkin, V. I.
Copyright Year	2009
Abstract	The effect of ligand environment on the mechanism of enantiomerization of Be$^{II}$, Zn$^{II}$, and Cu$^{II}$ bischelate aminovinylketonate complexes was studied by the B3LYP/6-311++G(d,p) method. Substituents at the nitrogen atom (R = H, Me, Pr$^{i}$) significantly affect the mechanism of enantiomerization. In the beryllium complexes, the diagonal twist mechanism is changed to the dissociation mechanism. In the zinc complexes, only the diagonal twist mechanism is realized. The barrier to reaction monotonically increases with the size of the substituent. In the copper complexes, the effect of substituents manifests itself in the change in the relative stabilities of different forms. At R = H, the square-planar form is more stable, while the tetrahedral configuration is favorable at R = Pr$^{i}$. For the Cu$^{II}$ complex with R = Me, the energy difference between two forms is less than 1 kcal mol$^{-1}$, which leads to stabilization of the squareplanar structure in the solid state, whereas the tetrahedral form is more stable in solution.
Starting Page	513
Ending Page	521
Page Count	9
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	58
Issue Number	3
e-ISSN	15739171
Language	English
Publisher	Springer US
Publisher Date	2010-04-01
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	mechanism of enantiomerisation chelate complex ligands quantum chemical calculations Inorganic Chemistry Organic Chemistry Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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