Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: Comparison and reliability of different basis sets approaches

Noh EAA; Zhang JP

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Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: Comparison and reliability of different basis sets approaches

机译：含铜（II）和氨基二甲苯基的杂旋体系的对称破缺方法和密度泛函理论研究：不同基集方法的比较和可靠性

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The combination of different exchange correlation functionals and mixed basis sets was proposed to determine the exchange coupling constant (J) for complex consisting of bis(hexafluoroacetylacetona-to)copper(II) [Cu(hfaC)(2)] and 4- or 3-(N-oxyl-tert-butylamino)pyridine (4NOPy or 3NOPy) denoted as [Cu(hfac)(2)(4NOPy)(2)] (1) or [Cu(hfac)(2)(3NOPy)(2)] (2). Comparing with available experimental data and our previous theoretical results, we have shown that the PBE and PBE0 functionals with the CEP-121G/6-31+G(d,p) and LanL2DZ/6-311G(d) basis sets are the best approaches for determining J values for complexes 1 and 2, respectively.

机译：提出了不同交换相关功能和混合基集的组合，以确定由双（六氟乙酰丙酮-铜）铜[II] [Cu（hfaC）（2）]和4-或3组成的配合物的交换耦合常数（J）。 -（N-氧基叔丁基氨基）吡啶（4NOPy或3NOPy）表示为[Cu（hfac）（2）（4NOPy）（2）]（1）或[Cu（hfac）（2）（3NOPy）（2 ）]（2）。与可用的实验数据和我们先前的理论结果进行比较，我们表明具有CEP-121G / 6-31 + G（d，p）和LanL2DZ / 6-311G（d）基础集的PBE和PBE0功能是最好的确定复合物1和2的J值的方法。

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《Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems》 |2009年第3期|共9页
作者
Noh EAA; Zhang JP;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
DFT; Mixed basis sets; Broken symmetry approach; Exchange coupling constant; Hetero-spin system;

机译：DFT;混合基集;对称性破碎;交换耦合常数;自旋系统;

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1. Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: Comparison and reliability of different basis sets approaches [J] . Noh EAA, Zhang JP Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2009,第1a3期

机译：含铜（II）和氨基二甲苯基的杂旋体系的对称破缺方法和密度泛函理论研究：不同基集方法的比较和可靠性
2. Broken symmetry approach and density functional theory calculations for heterospin system consisting of copper(II) and aminoxyl radicals [J] . Noh EAA, Zhang JP Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2006,第1a2期

机译：含铜（II）和氨基二甲苯基的杂旋体系的破碎对称方法和密度泛函理论计算
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Broken symmetry approach and density functional theory investigation on hetero-spin system consisting of copper(II) and aminoxyl radicals: Comparison and reliability of different basis sets approaches

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