Abstract

The structure of 1-(2-hydroxyphenyl)-2-(triphenylphosphoranylidene)ethanone was crystallized. X-ray diffraction, FT-IR, NMR (¹H, ¹³C, ³¹P) and theoretical DFT method were used for understanding structural, electronic, and spectroscopic properties. The theoretical calculation was performed by the DFT method with the B3LYP/6-311G(d, p) basis set. The commentate of both experimental and theoretical results, it was observed good agreement with each other. Vibrational modes and wavenumbers as well as their intensities were performed with the aid of the potential energy distribution (PED) analysis.¹H, ¹³C, and ³¹P NMR spectra’s have been calculated by employing the gauge-independent atomic orbital method. Also, Hirshfeld and MEP surface analyses, HOMO–LUMO orbitals and Mulliken charge distribution of the triphenylphosphoranylidene derivative were performed. Antibacterial activities of the title compound were tested according to the minimal inhibitory concentration (MIC) method.

摘要

使1-（2-羟基苯基）-2-（三苯基膦亚基）乙酮的结构结晶。X射线衍射，FT-IR，NMR（¹ H，¹³ C，³¹ P）和理论DFT方法用于了解结构，电子和光谱性质。通过DFT方法以B3LYP / 6-311G（d，p）为基础进行理论计算。对实验和理论结果的评论，观察到彼此很好的一致性。借助势能分布（PED）分析来执行振动模式和波数及其强度。¹ H，¹³ C和³¹通过采用与量规无关的原子轨道方法计算了1 H NMR光谱。此外，还进行了Hirshfeld和MEP表面分析，HOMO-LUMO轨道和三苯基磷酰亚烷基衍生物的Mulliken电荷分布。根据最小抑制浓度（MIC）方法测试标题化合物的抗菌活性。