Synthesis of new coumarins complemented by quantum chemical studies

被引：12

作者：

Al-Amiery, Ahmed A. ^{[1
,2
]}

Al-Majedy, Yasameen K. ^{[1
,2
]}

Kadhum, Abdul Amir H. ^{[2
]}

Mohamad, Abu Bakar ^{[2
]}

机构：

[1] Univ Technol Baghdad, Baghdad 10001, Iraq

[2] Univ Kebangsaan Malaysia, Dept Chem & Proc Engn, Bangi 43000, Selangor, Malaysia

来源：

RESEARCH ON CHEMICAL INTERMEDIATES | 2016年 / 42卷 / 04期

关键词：

4-Hydroxycoumarin; Maleic anhydride; Mercaptoacetic acid; VIBRATIONAL-SPECTRA; BASIS-SETS; DERIVATIVES;

D O I：

10.1007/s11164-015-2252-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

New coumarins, namely (E)-N'-(2-methylbenzylidene)-2-((2-oxo-2H-chromen-4-yl)oxy)acetohydrazide 4, N-(4-oxo-2-(o-tolyl)thiazolidin-3-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)acetamide 5, and N-(4,7-dioxo-2-(o-tolyl)-1,3-oxazepin-3(2H,4H,7H)-yl)-2-((2-oxo-2H-chromen-4-yl)oxy)acetamide 6, were synthesized starting from 4-hydroxycoumarin and methyl bromoacetate. They were characterized by different spectroscopic techniques (FT-IR and NMR) and micro-elemental analysis (CHNS). Density Functional Theory calculations of the synthesized coumarins were performed using molecular structures with optimized geometries. Molecular orbital calculations have provided detail description of the orbitals, including spatial characteristics, nodal patterns, and the contributions of individual atoms.

引用

页码：3905 / 3918

页数：14

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