Published in: فصلنامه ارتباطات شیمی ایران، دوره: 5، شماره: 4
COI code: JR_ICC-5-4_010
Paper Language: English
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Authors Synthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioateAli Ramazani - Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran
Masoome Sheikhi Sheikhi - Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran
Ali Souldozi - Department of Chemistry, Urmia Branch, Islamic Azad University, Urmia, Iran
Sang Woo Joo - 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.
Keywords:N-Isocyaniminotriphenylphosphorane (Ph3PNNC), one-pot, DFT, NBO analysis, electronic properties
COI code: JR_ICC-5-4_010
how to cite to this paper:If you want to refer to this article in your research, you can easily use the following in the resources and references section:
Ramazani, Ali; Masoome Sheikhi Sheikhi; Ali Souldozi & Sang Woo Joo, 2017, Synthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioate, Iranian Chemical Communication 5 (4), https://www.civilica.com/Paper-JR_ICC-JR_ICC-5-4_010.htmlInside the text, wherever referred to or an achievement of this article is mentioned, after mentioning the article, inside the parental, the following specifications are written.
First Time: (Ramazani, Ali; Masoome Sheikhi Sheikhi; Ali Souldozi & Sang Woo Joo, 2017)
Second and more: (Ramazani; Sheikhi; Souldozi & Joo, 2017)
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The University/Research Center Information:
Type: Azad University
Paper No.: 4271
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