Analytical approximation of the conformational dependence of the exchange interaction parameters for axially coordinated Cu(II) complexes with nitroxides

S. A. Malinovskaya; R. N. Musin; P. V. Schastnev

doi:10.1007/BF02577745

Analytical approximation of the conformational dependence of the exchange interaction parameters for axially coordinated Cu(II) complexes with nitroxides

S. A. Malinovskaya, R. N. Musin, P. V. Schastnev

Department of Physics

Research output: Contribution to journal › Article › peer-review

Abstract

Analytical expressions relating the exchange parameters to the geometrical characteristics that determine the position of the radical fragment >N-O in axially coordinated Cu(II) complexes are derived from the results of quantum chemical calculations. The contributions of the delocalization (major) and direct (minor) mechanisms are considered. The expressions are tested by application to some complexes with known geometrical structures.

Original language	English
Pages (from-to)	23-28
Number of pages	6
Journal	Journal of Structural Chemistry
Volume	36
Issue number	1
DOIs	https://doi.org/10.1007/BF02577745
State	Published - Jan 1995

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title = "Analytical approximation of the conformational dependence of the exchange interaction parameters for axially coordinated Cu(II) complexes with nitroxides",

abstract = "Analytical expressions relating the exchange parameters to the geometrical characteristics that determine the position of the radical fragment >N-O in axially coordinated Cu(II) complexes are derived from the results of quantum chemical calculations. The contributions of the delocalization (major) and direct (minor) mechanisms are considered. The expressions are tested by application to some complexes with known geometrical structures.",

author = "Malinovskaya, {S. A.} and Musin, {R. N.} and Schastnev, {P. V.}",

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AU - Schastnev, P. V.

PY - 1995/1

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AB - Analytical expressions relating the exchange parameters to the geometrical characteristics that determine the position of the radical fragment >N-O in axially coordinated Cu(II) complexes are derived from the results of quantum chemical calculations. The contributions of the delocalization (major) and direct (minor) mechanisms are considered. The expressions are tested by application to some complexes with known geometrical structures.

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Analytical approximation of the conformational dependence of the exchange interaction parameters for axially coordinated Cu(II) complexes with nitroxides

Abstract

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