NDLI: DFT calculation of benzoazacrown ethers and their complexes with calcium perchlorate

Content Provider	Springer Nature Link
Author	Avakyan, V. G. Gromov, S. P. Vedernikov, A. I. Dmitrieva, S. N. Alfimov, M. V.
Copyright Year	2004
Abstract	The complexation constants of several azacrown ethers with Ca(ClO$_{4}$)$_{2}$ were determined and turned out to be the higher, the large the macrocycle. The structures of free ligands and their complexes and the complexation energies were calculated by the DFT method. In the aza-12(15)-crown-4(5) ether complexes with Ca(ClO$_{4}$)$_{2}$, the metal cations lie outside the averaged plane of heteroatoms of the macrocycle, and the coordination of both counterions is V-like. In the complexes of aza-18-crown-6 ethers, the counterions are in the axial position relatively to the macrocycle in the center of which the Ca$^{2+}$ ion is localized. The complexation energies increase with an increase in the size of the azacrown ether macrocycle. The involvement of the nitrogen atom in binding with the Ca$^{2+}$ ion decreases with the expansion of the macrocycle. Two methods for quantitative estimation of the degree of pre-organization of ligands to complexation were considered: geometric and energetic methods. Benzoaza-15-crown-5 ether is a ligand which is more pre-organized to complexation than N-phenylaza-15-crown-5 ether.
Starting Page	24
Ending Page	32
Page Count	9
File Format	PDF
ISSN	10665285
Journal	Russian Chemical Bulletin
Volume Number	53
Issue Number	1
e-ISSN	15739171
Language	English
Publisher	Kluwer Academic Publishers-Plenum Publishers
Publisher Date	2004-01-01
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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