Abstract

In this article 4-(((4-ethyl-5-(thiophene-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6-methoxycoumarin compound (ETMM) has been synthesized and characterized both experimentally and theoretically. The synthesized compound was characterized experimentally by Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and Ultraviolet (UV) spectroscopic techniques. It was used Gaussian 09 software for theoretical calculations. Based on the theoretical data obtained was calculated the global reactivity descriptor of ETMM. Density Functional Theory (DFT) calculations of molecular electrostatic potentials and frontier molecular orbitals of ETMM were implemented at the B3LYP/6-311G(d,p) level of theory. It was observed that there was an excellent agreement between experimental NMR and calculated NMR data. R² for ¹HNMR and ¹³CNMR were computed as 0.992 and 0.993, respectively.

中文翻译：

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4-（（（4-乙基-5-（噻吩-2-基）-4H-1,2,4-三唑-3-基）硫代）甲基）-6-甲氧基香豆素的合成，实验和理论表征

摘要

在本文中，已将4-（（（4-乙基-5-（噻吩-2-基）-4H-1,2,4-三唑-3-基）硫基）甲基）-6-甲氧基香豆素化合物（ETMM）合成和表征实验和理论上。通过傅立叶变换红外（FT-IR），核磁共振（NMR）和紫外（UV）光谱技术对合成的化合物进行了实验表征。使用高斯09软件进行理论计算。基于获得的理论数据，计算了ETMM的整体反应性描述符。ETMM分子静电势和前沿分子轨道的密度泛函理论（DFT）计算在B3LYP / 6-311G（d，p）理论水平。观察到实验NMR和计算的NMR数据之间有很好的一致性。[R ²为¹ HNMR和¹³ CNMR分别计算为分别0.992和0.993。