Sallum Lóide O, Duarte Vitor S, Custodio Jean M F, Faria Eduardo C M, da Silva Aline M, Lima Rosa S, Camargo Ademir J, Napolitano Hamilton B
Grupo de Química Teórica e Estrutural, Universidade Estadual de Goiás, Anápolis, Goiás 75132-903, Brazil.
Laboratório de Novos Materiais, Universidade Evangélica de Goiás, Anápolis, Goiás 75083-515, Brazil.
ACS Omega. 2022 Mar 31;7(14):11871-11886. doi: 10.1021/acsomega.1c07333. eCollection 2022 Apr 12.
The use of small molecules, such as chalcones and their derivatives, for more efficient fuels is in increasing demand due to environmental factors. Here, three crystal structures (BH , , and ) of cyclohexanone-based chalcones were synthesized and described by single-crystal X-ray diffraction and Hirshfeld surface analysis. The supramolecular modeling analysis on the hyperconjugative interaction energies and QTAIM analysis at the ωB97XD/6-311++G(d,p) level of theory were carried out to analyze the intermolecular interactions in the solid-state. The structure-property relationship, frontier molecular orbital, molecular electrostatic potential, and the experimental calorific value analysis show that the three compounds are a good alternative to be used as an additive for some fuels. Our findings represent a further step forward in the development of cheaper and more efficient fuel additives and pose an opportunity for further investigation on similar analogues.
由于环境因素，对更高效燃料的小分子（如查耳酮及其衍生物）的需求日益增加。在此，通过单晶X射线衍射和 Hirshfeld表面分析合成并描述了三种基于环己酮的查耳酮晶体结构（BH 、 和 ）。在ωB97XD/6-311++G(d,p)理论水平上进行了超共轭相互作用能的超分子建模分析和QTAIM分析，以分析固态中的分子间相互作用。结构-性质关系、前沿分子轨道、分子静电势和实验热值分析表明，这三种化合物是用作某些燃料添加剂的良好替代品。我们的研究结果代表了在开发更便宜、更高效的燃料添加剂方面向前迈出的进一步步伐，并为进一步研究类似类似物提供了机会。
