Abstract

Effects of the substituent type and the position (X = -H, -p-CH₃, -p-C₂H₅, -p-CF₃, -p-Br, -p-Cl, -p-CN, -m-F, -m-NO₂) on 3-(substituted phenyl)-cis-4,5-(dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives are investigated experimentally FTIR and UV-Vis) and theoretically using the Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory. The influence of these substituents on the frontier molecular orbital analysis of the investigated series is discussed using DFT. The absorption spectra (UV-Vis spectra) of all the derivatives in the gas phase and the chloroform solvent simulated using the time-dependent density functional theory (TD-DFT) are compared with those obtained experimentally.

中文翻译：

---

取代基类型和位置对 3-(取代苯基)-顺式-(4,5-二氢异恶唑-4,5-二甲苯基)双(亚甲基)二乙酸酯衍生物的实验和理论研究

摘要

取代基类型和位置的影响 ( X  = -H, - p -CH ₃ , - p -C ₂ H ₅ , - p -CF ₃ , - p -Br, - p -Cl, - p -CN, - 3-(取代苯基)-顺式-4,5-(二氢异恶唑-4,5-二基)双(亚甲基)二乙酸酯衍生物的m- F, -m- NO ₂ )通过实验FTIR和UV-Vis)和理论研究使用密度泛函理论 (DFT) 在 B3LYP/6-311G( d , p) 理论水平。使用 DFT 讨论了这些取代基对所研究系列的前沿分子轨道分析的影响。将使用时间相关密度泛函理论 (TD-DFT) 模拟的气相和氯仿溶剂中所有衍生物的吸收光谱 (UV-Vis 光谱) 与实验获得的光谱进行比较。