A DFT Study on Adsorption of Alanine on Pristine, Functionalized and Boron and/or Nitrogen Doped Functionalized C60 Fullerenes

IF 1.4 Q3 CHEMISTRY, MULTIDISCIPLINARY

Physical Chemistry Research Pub Date : 2020-12-01 DOI:10.22036/PCR.2020.227279.1759

H. D. Khavidaki, M. Soleymani

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引用次数: 1

Abstract

In this study, the adsorption of alanine on pristine, functionalized, and boron and/or nitrogen doped functionalized C60 fullerenes was studied by theoretical methods. For this purpose, the structures of alanine, C60 fullerenes derivatives and complexes (C60-alanine) were optimized by using M062X/6-31G* level of theory. Then, it was calculated the adsorption energies, global DFT reactivity indices, the atomic charges and the global electron density transfer (GEDT). The results showed that the maximum adsorption energy occurs for the adsorption of alanine on C60H-OH derivative in both gaseous and aqueous phases. In addition, the doping three nitrogen/boron atoms with the functionalized carbon atom in C60H-OH increases the adsorption energy significantly. The results were confirmed by global DFT reactivity indices such as chemical potential and electrophilicity indices. In addition, analysis of the GEDT values showed that the charge transfer occurs from alanine toward C60H-OH fullerene in both phases upon adsorption. AIM results indicated that the interaction between alanine and C60H-OH in both gaseous and aqueous phases is non-covalent and hydrogen interaction.

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原始的、功能化的、硼和/或氮掺杂的功能化C60富勒烯对丙氨酸吸附的DFT研究

在本研究中，通过理论方法研究了丙氨酸在原始的、功能化的、硼和/或氮掺杂的功能化C60富勒烯上的吸附。为此，采用M062X/6-31G*级理论对丙氨酸、C60富勒烯衍生物及配合物(C60-丙氨酸)的结构进行了优化。然后计算了吸附能、总体DFT反应性指数、原子电荷和总体电子密度转移(GEDT)。结果表明，丙氨酸在C60H-OH衍生物上的吸附能在气相和水相均最大。此外，在C60H-OH中掺杂3个氮/硼原子与功能化碳原子显著提高了吸附能。化学势和亲电性等全局DFT反应性指标也证实了这一结果。此外，GEDT值分析表明，吸附后两相的电荷都发生从丙氨酸向C60H-OH富勒烯的转移。AIM结果表明，丙氨酸与C60H-OH在气相和水相均为非共价的氢相互作用。

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来源期刊

Physical Chemistry Research CHEMISTRY, MULTIDISCIPLINARY-

CiteScore

2.70

自引率

8.30%

发文量

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