An in-depth theoretical approach to the design of Cu(ii) hybrid-spin magnets

文献情報

出版日 2009-08-21

DOI 10.1039/B908858J

インパクトファクター 3.676

著者

Julia Romanova, Tsveta Miteva, Anela Ivanova, Alia Tadjer, Martin Baumgarten

原文を見る

要旨

The importance of strict adherence to proper symmetry and careful examination of various Jahn–Teller isomers was demonstrated on geometrically optimized models of Cu(acac)2(3NOPy)2 and Cu(acac)2(4NOPy)2 complexes. It was shown that qualitatively the results are basis-set-independent. Spin density distribution and natural orbital analysis allowed rationalization of the stable spin states of the complexes. Based on comparison between the characteristics of the free radical-ligand and the complex with Cu(acac)2, a protocol for molecular design of Cu(II) spin-hybrid systems with desired magnetic properties is suggested.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.