CIVILICA We Respect the Science
Publisher of Iranian Journals and Conference Proceedings
Paper
title

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

Credit to Download: 1 | Page Numbers 22 | Abstract Views: 78
Year: 2017
COI code: JR_ICC-5-4_010
Paper Language: English

How to Download This Paper

For Downloading the Fulltext of CIVILICA papers please visit the orginal Persian Section of website.

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-butendioate

  Ali 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

Perma Link

https://www.civilica.com/Paper-JR_ICC-JR_ICC-5-4_010.html
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)
For a complete overview of how to citation please review the following CIVILICA Guide (Citation)

Scientometrics

The University/Research Center Information:
Type: Azad University
Paper No.: 4271
in University Ranking and Scientometrics the Iranian universities and research centers are evaluated based on scientific papers.

Research Info Management

Export Citation info of this paper to research management softwares

New Related Papers

Iran Scientific Advertisment Netword

Share this paper

WHAT IS COI?

COI is a national code dedicated to all Iranian Conference and Journal Papers. the COI of each paper can be verified online.