An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected-Reference-Cited by-同舟云学术

An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin–orbit contributions are affected

Published:2014 Issue:19 Volume:16 Page:9171-9181
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sugisaki Kenji¹²³⁴,Toyota Kazuo¹²³⁴,Sato Kazunobu¹²³⁴,Shiomi Daisuke¹²³⁴,Kitagawa Masahiro⁵⁶⁷⁸,Takui Takeji¹²³⁴

Affiliation:

1. Department of Chemistry

2. Graduate School of Science

3. Osaka City University

4. Osaka 558-8585, Japan

5. Department of System Innovation

6. Graduate School of Engineering Science

7. Osaka University

8. Osaka 560-8531, Japan

Abstract

The CASSCF and hybrid CASSCF–MRMP2 methods reproduce the ZFS tensors of spin-septet 2,4,6-trinitrenopyridines, focusing on the heavy atom effects on the spin–orbit terms of the tensors.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP00822G

Reference86 articles.

1. T. Bally , in Reactive Intermediates Chemistry , ed. R. A. Moss , M. S. Platz and M. Jones Jr. , Wiley Interscience , New Jersey , 2004 , ch. 17, pp. 797–845

2. A. Mardyukov and W.Sander , in Encyclopedia of Radicals in Chemistry, Biology and Materials , ed. C. Chatgilialoglu and C. Studer , Wiley , 2012 , ch. 9, pp. 207–228

3. FT Pulsed EPR/Transient Quantum Spin Nutation Spectroscopy Applied to Inorganic High-Spin Systems and a High-Spin Polymer as Models for Organic Ferromagnets.

4. Polycationic High-Spin States of One- and Two-Dimensional (Diarylamino)benzenes, Prototypical Model Units for Purely Organic Ferromagnetic Metals As Studied by Pulsed ESR/Electron Spin Transient Nutation Spectroscopy

5. Fourier-transform and continuous-wave EPR studies of nickel in synthetic diamond: Site and spin multiplicity

Cited by 14 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Quintet Dinitrenes with Negative Zero-Field Splitting: Effect of Spin–Orbit Coupling on the Sign of Magnetic Anisotropy;The Journal of Physical Chemistry A;2022-10-12

2. Recent advances in chemistry of high-spin nitrenes;Russian Chemical Reviews;2021-01-01

3. Molecular Magnets: The Synthesis and Characterization of High‐Spin Nitrenes;Chemistry – A European Journal;2020-11-05

4. Steric Heavy Atom Effect on Magnetic Anisotropy of Triplet Tribromophenyl Nitrenes;The Journal of Physical Chemistry A;2018-10-25

5. ESR analyses of picket fence MnII and 6th ligand coordinated FeIII porphyrins (S = 5/2) and a CoII(hfac) complex (S = 3/2) with sizable ZFS parameters revisited: a full spin Hamiltonian approach and quantum chemical calculations;Dalton Transactions;2018