Theoretical Characteristics of Metalloporphyrins (OEP) M (CH3) (M=Al, Ga, In and Tl)

Lepetit MB; Kabbaj OK; Zrineh A

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Theoretical Characteristics of Metalloporphyrins (OEP) M (CH3) (M=Al, Ga, In and Tl)

机译：金属卟啉（OEP）M（CH3）（M = Al，Ga，In和Tl）的理论特征

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A theoretical study of metalloporphyrins molecules (OEP) M (CH3) (M=Al, Ga, In and Tl) are brought to a few experimental data and to give background for future development of these complexes. The Quantum Chemistry Program (ORCA) program package based on Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TDDFT) for transitions at the B3LYP level with ANO 2ζ+P base was used for calculations and determination of structural properties, electronic properties and orbitals with associated electronic transitions. A structural, energy and orbital analysis was performed to study the interactions between metal and porphyrinic macrocycle, to establish different electronic transitions to understand the influence of the metal’s nature. The results obtained are in good accord with some previous theoretical results and experimental investigations.

机译：金属卟啉分子（OEP）M（CH3）（M = Al，Ga，In和Tl）的理论研究获得了一些实验数据，并为这些复合物的未来开发提供了背景。基于密度泛函理论（DFT）和时变密度泛函理论（TDDFT）的量子化学程序（ORCA）程序包用于在B3LYP级别上以ANO2ζ+ P为基础的跃迁，用于计算和确定结构性质，电子属性和轨道以及相关的电子跃迁。进行了结构，能量和轨道分析，研究了金属与卟啉大环之间的相互作用，建立了不同的电子跃迁，以了解金属性质的影响。获得的结果与先前的一些理论结果和实验研究非常吻合。

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《Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry》 |2017年第6期|共7页
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Lepetit MB; Kabbaj OK; Zrineh A;
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Theoretical Characteristics of Metalloporphyrins (OEP) M (CH3) (M=Al, Ga, In and Tl)

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