Document Type: Original Research Article

Authors

1 Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran

2 Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran

3 Department of Chemistry, Urmia Branch, Islamic Azad University, Urmia, Iran

4 School of Mechanical Engineering, Yeungnam University, Gyeongsan 712-749, Republic of Korea

Abstract

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis set. Moreover, the 1H and 13C NMR chemical shift values of the molecule are calculated and compared with experimental results. Frontier molecular orbitals (FMOs), total density of states (DOS), electronic properties, natural charges, NMR parameters and NBO analysis for product were calculated by theoretical calculations. Finally, molecular electrostatic potential (MEP) surface is obtained for understanding the active regions of molecule.

Graphical Abstract

Keywords

Main Subjects

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