Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases-Reference-Cited by-同舟云学术

Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases

Published:2016 Issue:27 Volume:18 Page:18365-18380
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tenti Lorenzo¹²³⁴,Maynau Daniel⁵⁶⁷⁸⁹,Angeli Celestino¹²³⁴,Calzado Carmen J.¹⁰¹¹¹²¹³

Affiliation:

1. Dipartimento di Scienze Chimiche e Farmaceutiche

2. Università degli Studi di Ferrara

3. 44121 Ferrara

4. Italy

5. Laboratoire de Chimie et Physique Quantique

6. IRSAMC

7. Université de Toulouse

8. 31062 Toulouse

9. France

10. Departamento de Química Física

11. Universidad de Sevilla

12. Sevilla

13. Spain

Abstract

A new perturbative + variational strategy: a low-cost, quantitative and rational evaluation of the magnetic coupling constant in complex systems.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03234F

Reference75 articles.

1. Antiferromagnetism. Theory of Superexchange Interaction

2. Exchange interaction in polynuclear complexes. Part 1.—Principles, model and application to the binuclear complexes of chromium(III)

3. Orbital interactions in metal dimer complexes

4. Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer

5. Ab initio direct calculation of the singlet-triplet splitting in a .mu.-oxalato copper(II) binuclear complex

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