Influences of Dispersion and Long-Range Corrections on Molecular Structures of Three Types of Lithium Phthalocyanine Dimer
Influences of Dispersion and Long-Range Corrections on Molecular Structures of Three Types of Lithium Phthalocyanine Dimer
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色散和长程校正对三种酞菁锂二聚体分子结构的影响
DOI：
10.1002/qua.24072
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Hitoshi Fujimoto
中科院分区：
文献类型：
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作者：
Michinori Sumimoto;Yukio Kawashima;Daisuke Yokogawa;Kenji Hori;Hitoshi Fujimoto
本文报道了用M06 - 2x，M06 L，B 97 D，ω B 97，ω B 97 X，ω B 97 XD，CAM-B3 LYP，LC-ωPBE和LC-BLYP等9种泛函对三种酞菁锂二聚体势能曲线的理论计算结果.并与酞菁镁二聚体进行了比较。色散和长程相互作用部分地通过使用这些泛函来考虑。讨论了色散和长程相互作用影响LiPc和MgPc二聚体几何结构的机理。计算结果提供了对开壳和闭壳金属酞菁（MPc）二聚体的计算方法的深入了解：虽然仅使用长程修正的CAM-B3 LYP、LC-ωPBE和LC-BLYP泛函难以适当地评估弱色散相互作用，但M06-族、ω B 97-族和B 97 D泛函可以很好地估计开壳和闭壳金属酞菁（MPc）二聚体中的弱色散相互作用。然而，在使用结果时应谨慎，以免过高估计考虑到色散修正的泛函结果的相对稳定性。© 2012 Wiley Periodicals，Inc.
We report here the results from theoretical calculations of the potential energy curves for three dimers of lithium phthalocyanine (LiPc) using nine types of functionals: the M06‐2x, M06L, B97D, ωB97, ωB97X, ωB97XD, CAM‐B3LYP, LC‐ωPBE, and LC‐BLYP. The results were discussed in comparison with those obtained for the dimers of magnesium phthalocyanine (MgPc). The dispersive and long‐range interactions were considered in part by using these functionals. The mechanism whereby the dispersive and long‐range interactions affect the geometric structures of the LiPc and MgPc dimers is discussed. The calculated results provide insight into the computational methods for both open‐ and closed‐shell metal phthalocyanine (MPc) dimers: Although it is difficult for the CAM‐B3LYP, LC‐ωPBE, and LC‐BLYP functionals only with the long‐range corrections to evaluate weak dispersion interactions appropriately, the M06‐families, ωB97‐families, and B97D functionals can estimate a weak dispersion interaction well in both open‐ and closed‐shell MPc dimers. However, the results should be used with caution against overestimation of the relative stabilities for the results of functionals considering despersion correction. © 2012 Wiley Periodicals, Inc.