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首页> 外文期刊>Computational Chemistry >DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses
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DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses

机译：双[2-（5-氨基-[1,3,4]-恶二唑-2-基）苯酚]（Diaqua）M（II）配合物[M = Cu，Ni和Zn]的DFT和TD-DFT研究：电子结构，性质和分析

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Ground state geometries, spectral (IR and UV-Vis) properties, analysis of frontier molecular orbitals (FMOs), natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) surfaces of three transition metal complexes [Cu(AOYP)2(OH2)2] (A), [Ni(AOYP)2(OH2)2] (B) and [Zn-(AOYP)2(OH2)2] (C), have been studied theoretically by the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods. AOYP is the oxadiazole ligand 2-(5-amino-[1,3,4]-oxadiazol-2-yl)phenol. The geometries of these complexes were initially optimized using two basis sets: LAN2DZ and a generic basis set, the latter of which was selected for subsequent analysis. The stability of the complexes arising from intramolecular interactions and electron delocalization was estimated by natural bond orbital (NBO) analysis. The NBO results showed significant charge transfer from lone pair orbitals on the AOYP donor atoms O19, O21, N15 and N36 to central metal ions in the complexes, as well as to the benzene and oxadiazole rings. The electronic spectrum of (A) showed bands at 752 and 550 nm mainly attributable to ligand-to-metal charge transfer (LMCT) transitions, and a band at 446 nm assigned to a d-d transition. The electronic spectrum of (B) consisted of bands at 540, 463 and 395 nm mainly due to d-d transitions. Calculated electronic bands for (C) occurred at 243, 238 and 235 nm, arising from intraligand charge transfer (ILCT) transitions within AOYP. A good agreement in terms of band positions was found between experimental and calculated absorption spectra of the complexes.
机译：三种过渡金属配合物[Cu（AOYP）2（ OH2）2]（A），[Ni（AOYP）2（OH2）2]（B）和[Zn-（AOYP）2（OH2）2]（C）已通过密度泛函理论（DFT）进行了理论研究。 ）和时变密度泛函理论（TD-DFT）方法。 AOYP是恶二唑配体2-（5-氨基-[1,3,4]-恶二唑-2-基）苯酚。这些复合物的几何形状最初使用两个基础集进行了优化：LAN2DZ和通用基础集，选择了后者用于后续分析。通过分子内相互作用和电子离域产生的配合物的稳定性通过自然键轨道（NBO）分析进行了评估。 NBO结果表明，电荷从AOYP供体原子O19，O21，N15和N36的孤对轨道转移到配合物中的中心金属离子，以及苯和恶二唑环。 （A）的电子光谱显示主要归因于配体到金属的电荷转移（LMCT）跃迁的752和550 nm谱带，分配给d-d跃迁的446 nm谱带。 （B）的电子光谱主要由d-d跃迁组成，位于540、463和395 nm处。 （C）的计算电子带出现在243、238和235 nm，这是由于AOYP中的配体内电荷转移（ILCT）跃迁引起的。在配合物的实验光谱和计算的吸收光谱之间发现了在条带位置方面的良好协议。

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