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Doping atom to tune electronic characteristics and adsorption of cyclo[18] carbons: A theoretical study
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2020-06-27 , DOI: 10.1016/j.comptc.2020.112922
Xiufang Hou , Yuxin Ren , Feng Fu , Xin Tian

In this study, density functional theory was employed to investigate the electronic characteristics of pristine cyclo-C18 and heteroatom-doped cyclo-C17M (M = Li, Na, Be, Mg, B, Al, Ga, and In). For complete characterization of novel cyclocarbons, many indices and descriptors were proposed. The findings suggested that the electronic characteristics of pristine cyclo-C18 could be adjusted according to the different doping atoms. In addition, we explored the absorption of cyclo-C18 and C17M for amantadine. Pristine cyclo-C18 exhibited little response toward the drug. Doped cyclo-C17M, particularly for C17B and C17Al, exhibited high drug adsorption ability. We calculated the interaction energy and classified it into four physical components to completely understand the interaction nature by using symmetry-adapted perturbation theory. Therefore, doping is an efficient strategy for enhancing the absorbability of amantadine on cyclocarbons.



中文翻译:

掺杂原子调节环[18]碳的电子特性和吸附的理论研究

在这项研究中,采用密度泛函理论研究原始的环C 18和杂原子掺杂的环C 17 M(M = Li,Na,Be,Mg,B,Al,Ga和In)的电子特性。为了完全表征新型环碳,提出了许多指标和描述符。这些发现表明,可以根据不同的掺杂原子来调节原始环C 18的电子特性。此外,我们探索了环金18和金17 M对金刚烷胺的吸收。原始的cyclo-C 18对药物几乎没有反应。掺杂的C 17 M环,特别是对于C 17 B和C 17Al具有高的药物吸附能力。我们计算了相互作用能并将其分为四个物理组成部分,以通过使用对称自适应扰动理论来完全理解相互作用的本质。因此,掺杂是增强金刚烷胺在环碳上的吸收能力的有效策略。

更新日期:2020-07-08
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