甲基-3-基-2-纳普托伊基:合成,溶剂的影响,非线性光学活性,抗氧化活性,抗菌活性和DFT分析
Venkatasamy Meenatchi1, Sun Mi Zo1, So Yeon Won1
1School of Chemical Engineering, Yeungnam University, Gyeongsan-si, Gyeongsangbuk-do 38541, Republic of Korea.
合成了一种新的甲基-3-基-2-纳普托伊基 (CHNH) 衍生物,显示出显著的抗氧化和抗菌活性. 这种化合物还表现出有前途的非线性光学特性和高稳定性.
科学领域:
- 有机化学 有机化学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 从精油中提取的水对抗微生物,抗氧化剂和非线性光学应用有兴趣.
- 甲基-3-基-2-纳普托伊基 (CHNH) 是一种新型的精油成分衍生物 (EOCD).
研究的目的:
- 为了合成和描述一个新的EOCD,CHNH.
- 研究CHNH的光学,电子,稳定性和生物特性.
主要方法:
- 合成CHNH. 的合成.
- 使用FTIR,MS,NMR,元素分析,UV-Vis,FESEM,TGA和XRD进行表征.
- 溶剂研究,Kubelka-Munk算法用于频段间隙的确定.
- 密度函数理论 (DFT) 的计算.
- 对抗氧化活性进行DPPH激素清除试验.
- 对抗细菌活性测试针对阿斯伯吉illus flavus,大肠杆菌和细菌细菌.
主要成果:
- CHNH表现出高稳定性,相位纯度,并且没有同态相位过渡.
- 溶剂研究显示,排放带归因于局部激发和扭曲的分子内电荷转移状态.
- 直接和间接的频段间隙分别为3.05 eV和2.90 eV.
- DFT计算显示了高的分子内电荷转移,稳定性和反应性.
- CHNH显示出显著的抗氧化活性和良好的抗菌活性对大肠杆菌和B. subtilis,但没有抗真菌活性对A. flavus.
- 发现超极化性比尿素更高.
结论:
- 合成的CHNH具有有利的电子,光学和稳定性特性,可用于潜在的应用.
- CHNH显示出显著的抗氧化和抗菌潜力.
- 需要对CHNH的非线性光学和生物应用进行进一步的研究.
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