Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach
Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach
复制标题
提出使用量子化学方法设计有机铁磁体的指南
DOI：
--
复制
发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Y. Aoki
中科院分区：
文献类型：
--
作者：
S. Onitsuka;Y. Aoki
为了预测有机铁磁性物质的特性，我们已经用简单h<s:1> ckel非键分子轨道（NBMO）方法提出了基于分子轨道系数的共轭有机分子的简单规则。在这项工作中，我们将该规则扩展到包含杂原子的体系，使其更广泛地适用于各种磁性聚合物。证明了具有NBMO的分子之间的连接即使对于连接后的超分子也能保持原有的NBMO水平。此外，我们还提出了一个指标来估计具有铁磁性的量。利用密度泛函理论（DFT）和泛函方法（B3LYP、B3PW91、BLYP、PBEPBE和PBEP86）以及完整的活性空间SCF （CASSCF）计算对多个模型分子进行了规则和指标的可靠性检验。
For predicting the characteristics of organic ferromagnetic substances, we have previously proposed a simple rule for conjugated organic molecules based on molecular orbital coefficients by the simple Hückel’s nonbonding molecular orbital (NBMO) method. In this work, we extended the rule to systems including heteroatoms to become more widely applicable to various magnetic polymers. It was proven that the linkage between molecules having an NBMO conserves the original NBMO levels even for the supermolecule after the linkage. In addition, we have also proposed an index to estimate the amount of possessing ferromagnetic property. The reliability of the rule and index is examined by applying both the density functional theory (DFT) with functional methods, i.e., B3LYP, B3PW91, BLYP, PBEPBE, and PBEP86, and the complete active space SCF (CASSCF) calculations to several model molecules.