阶乘规划在二苯甲酮衍生物结构电子性质研究中的应用

IF 0.7 Q4 CHEMISTRY, MULTIDISCIPLINARY
F. Passamani, Isadora Auróra Guerra, P. Filgueiras, B. A. Santos, A. S. Gonçalves
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引用次数: 0

摘要

人体暴露于紫外线(UV)辐射导致皮肤光化学激发过程,对人体健康造成问题。使用光保护器有助于减少这些内在的危害。二苯甲酮分子在UVA和UVB范围内的能量吸收和结构变化非常突出,因此获得更安全、更有效的分子是一个值得关注的领域。本研究采用全因子设计方法24,采用半经验方法PM7进行分子建模,以评估OH(水平+)和H(水平——)的插入对能量GAP降低的影响。结果表明,在相互作用和主效应中,对反应有有利和不利的贡献,其中邻位和对位取代的化合物对同一芳环的贡献百分比更高,表明这些条件与更高的反应性有关。因此,我们得出结论,使用实验规划方法是获得信息的一个重要途径,以规划更稳定和安全的新保护滤波器。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
The Use of Factorial Planning in the Investigation of Structural Electronics Property for the Rational Design of Benzophenone Derivatives
Human exposure to ultraviolet (UV) radiation leads photochemical excitation processes in the skin, causing problems to human health. The use of photoprotectors helps to minimize these intrinsic hazards. Benzophenone molecules stand out for the absorption of energy in the UVA and UVB range and structural changes in these, it is an area of ​​interest to obtain safer and more effective molecules. This work applied the full factorial design methodology 24 in an investigation by molecular modeling using semi-empirical method PM7, in order to evaluate the impact generated on the decrease of the energy GAP with the insertion of OH (level +) and H (level –-). The results showed unfavorable and favorable contributions between interactions and in the main effect, and the compounds disubstituted in ortho and para position for the same aromatic ring showed a better percentage of contribution, indicating that these conditions are relevant for greater reactivity compared to the others. Thus, we conclude that the use of the experimental planning methodology is an ally in obtaining information for planning new protective filtersmore stable and safe.
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来源期刊
Orbital: The Electronic Journal of Chemistry
Orbital: The Electronic Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
1.10
自引率
0.00%
发文量
25
审稿时长
10 weeks
期刊介绍: Orbital: The Electronic Journal of Chemistry is a quarterly scientific journal published by the Institute of Chemistry of the Universidade Federal de Mato Grosso do Sul, Brazil. Original contributions (in English) are welcome, which focus on all areas of Chemistry and their interfaces with Pharmacy, Biology, and Physics. Neither authors nor readers have to pay fees. The journal has an editorial team of scientists drawn from regions throughout Brazil and world, ensuring high standards for the texts published. The following categories are available for contributions: 1. Full papers 2. Reviews 3. Papers on Education 4. History of Chemistry 5. Short communications 6. Technical notes 7. Letters to the Editor The Orbital journal also publishes a number of special issues in addition to the regular ones. The central objectives of Orbital are threefold: (i) to provide the general scientific community (at regional, Brazilian, and worldwide levels) with a formal channel for the communication and dissemination of the Chemistry-related literature output by publishing original papers based on solid research and by reporting contributions which further knowledge in the field; (ii) to provide the community with open, free access to the full content of the journal, and (iii) to constitute a valuable channel for the dissemination of Chemistry-related investigations.
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