A theoretical study on molecular structure, frontier orbitals, vibrational spectra of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one - DFT approach

机译：分子结构，前沿轨道，（Z）-4-（4-羟基苄基）-3-甲基异恶唑-5（4H） - ONE - DFT方法的理论研究

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This paper contains theoretical study of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one. We have performed a comprehensive quantum chemical analysis with the help of combination DFT/B3LYP method and basis set 6-311++G(d, p). HOMO-LUMO and MESP plots used to describe Electronic properties of the compound. Prominent vibrational modes have been calculated and assigned for the vibrational infrared spectrum of the compound. The study provides more details of the compound for various use and pharmacological importance.

机译：本文含有（Z）-4-（4-羟基苄基）-3-甲基异恶唑-5（4H）-ONE的理论研究。我们在组合DFT / B3LYP方法的帮助下进行了全面的量子化学分析，基础设定了6-311 ++ G（D，P）。 homo-lumo和mesp图用于描述化合物的电子性质。已经计算出突出的振动模式并为化合物的振动红外光谱分配。该研究提供了更多的使用和药理学重视化合物的更多细节。

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《International Conference on Condensed Matter and Applied Physics》|2020年|various paging|共5页
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Sandeep Yadav; Amrendra Kumar;
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中图分类计量学;
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4. A theoretical study on molecular structure, frontier orbitals, vibrational spectra of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one - DFT approach [C] . Sandeep Yadav, Amrendra Kumar International Conference on Condensed Matter and Applied Physics . 2020

机译：分子结构，前沿轨道，（Z）-4-（4-羟基苄基）-3-甲基异恶唑-5（4H） - ONE - DFT方法的理论研究
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机译：合成，晶体和分子结构，振动光谱，DFT研究和4-（2-氯苄基）-1-（4-羟基-3 - （（4-羟基哌啶-1-基）甲基-5-甲氧基苯基）的致活性研究 - 1,2,4三唑唑4,3-a喹唑啉-5（4h） - 酮

A theoretical study on molecular structure, frontier orbitals, vibrational spectra of (Z)-4-(4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one - DFT approach

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