Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory

Bandeira N.A.G.; Guennic B.L.

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Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory

机译：利用密度泛函理论计算氢键结合的Cu（II）配合物中的磁耦合

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The performance of recent density functionals for computation of molecular magnetic coupling constants (J) in hydrogen-bonded systems is evaluated. A survey of six Cu(II) dinuclear complexes is considered. The global accuracy trend is GGAs < meta-GGAs < hybrid-GGAs ≈ hybrid meta-GGAs. Hybrid meta-GGAs do not generally provide any improvement over well-established hybrid functionals such as B3LYP. It is also seen that spin projection values agree best with experiment if one uses functionals that either have large quantities of exact exchange such as B2PLYP or functionals with long-range Coulomb screening such as CAM-B3LYP or LC-ωPBE, thus suggesting that these provide a description that is free from self-interaction errors.

机译：评估了最近的密度泛函在氢键体系中计算分子磁耦合常数（J）的性能。考虑了对六个Cu（II）双核配合物的调查。全局精度趋势是GGAs

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第13期|共9页
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Bandeira N.A.G.; Guennic B.L.;
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1. Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory [J] . Bandeira N.A.G., Guennic B.L. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第13期

机译：利用密度泛函理论计算氢键结合的Cu（II）配合物中的磁耦合
2. Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory [J] . Bandeira N.A.G., Guennic B.L. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第13期

机译：利用密度泛函理论计算氢键结合的Cu（II）配合物中的磁耦合
3. Accuracy of density functional theory methods for the calculation of magnetic exchange couplings in binuclear iron(III) complexes [J] . Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2020,第期

机译：密度函数理论方法的准确性，用于计算双核铁（III）复合物中磁交换耦合
4. Magnetic Properties of YBa2Cu306 Studied by Density Functional Theory Calculation [C] . Irwan Ramli, S. S. Mohd-Tajudin, M. R. Ramadhan, International Conference on Functional Materials Science . 2019

机译：密度泛函理论计算研究YBA2CU306的磁性
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机译：阐明了α，α'-二亚胺配体，铑（III）二氰基双（α，α'-二亚胺）和三（α，α'-二亚胺）配合物的光物理属性，方法是通过原子和密度函数计算。
6. Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory Second Order Perturbation Theory Coupled-Cluster and Complete Active Space Methods [O] . Michael N. Weaver, Kenneth M. Merz Jr., Dongxia Ma, -1

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7. Restricted ensemble-referenced Kohn-Sham versus broken symmetry approaches in density functional theory:Magnetic coupling in Cu binuclear complexes [O] . Moreira Iberio de P. R., Costa Ramon, Filatov Michael, 2007

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Calculation of magnetic couplings in hydrogen-bonded Cu(II) complexes using density functional theory

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