B36N36结构是否有可能保护一氧化氮？一份电脑化的提案

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-08-20 DOI:10.1016/j.comptc.2025.115448

Marisol Chantes-Daza , Noé Brίgido Salvador , Gabriel García Laiton , Martίn Salazar Villanueva , Ernesto Chigo Anota

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引用次数: 0

摘要

本研究研究了B36N36富勒烯（原始/修饰）在气相/水相中与NO分子相互作用产生的30、16和32种几何构型。本研究采用HSEh1PBE/6-311 g（d,p）法进行。结果表明，这两种情况下的优先吸附位点主要位于它们的六边形表面。由于B36N36在气相中处于饱和状态，吸附能得到了显著提高。我们的研究结果表明，在水相中，在原始结构中，NO的吸附减少，而在改性情况下，NO的吸附增加。最小能复数的描述符表明功函数和化学势的值都很低，同时由于两者的间隙能减小，偶极矩和导电性都很高。这种带有BB键的修饰结构是NO化学物种“保护剂”的良好候选，从而实现其正确的生物学功能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Is it possible to protect nitric oxide by the B36N36 structure?: An in-silico proposal

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Is it possible to protect nitric oxide by the B36N36 structure?: An in-silico proposal

This works investigates 30, 16, and 32 geometrical configurations generated from the B₃₆N₃₆ fullerene (pristine/modified) interacting with NO molecules in gas/aqueous phase. This study is carried out the HSEh1PBE/6-311 g(d,p) method. The results revealed preferential adsorption sites for both cases, principally located on their hexagonal faces. A significant improvement in adsorption energy is exhibited due to the B₃₆N₃₆ is saturated in gas phase. Our findings indicate that in aqueous phase, the adsorption of NO in the pristine structure decreases whereas for the modified case, this increases. The descriptors for complex of minimum energy indicate low values for the work function and chemical potential, as well as high dipole moment and good electrical conductivity due to the reduction of their gap energy for both cases. This modified structure with BB bonds is a good candidate as “protect agent” for NO chemical specie, and in this way to achieve its correct biological functions.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.