Record Details

<p><strong>Synthesis and molecular characterization with DFT: Study of 2-chloro-1-(3-methyl-3-mesityl-cyclobutyl)–ethanone</strong></p>

Online Publishing @ NISCAIR

View Archive Info
 
 
Field Value
 
Authentication Code dc
 
Title Statement <p><strong>Synthesis and molecular characterization with DFT: Study of 2-chloro-1-(3-methyl-3-mesityl-cyclobutyl)–ethanone</strong></p>
 
Added Entry - Uncontrolled Name Omar, Rebaz ; Department of Chemistry, Faculty of Science and Health, Koya University, Koya KOY45, Kurdistan Region, F R Iraq Firat University, Faculty of Science, Department of Chemistry, 23169 Elazig, Turkey
Koparir, Pelin ; Forensic Medicine Institute, Department of Chemistry, 44100 Malatya, Turkey
Koparir, Metin ; Firat University, Faculty of Science, Department of Chemistry, 23169 Elazig, Turkey
 
Uncontrolled Index Term Cyclobutane, DFT, MEP, Molecular reactivity, Thermodynamic properties.
 
Summary, etc. In this study, we have present the synthesis and structure analysis of 2-chloro-1-(3-methyl-3-mesityl-cyclobutyl)–ethanone. The molecular elucidation was conducted by Fourier transform infrared (FT-IR) and Nuclear magnetic spectroscopy NMR (<sup>1</sup>H and <sup>13</sup>C-NMR). The FT-IR recording in 4000-500cm<sup>-1</sup> was done in KBr solid phase, while the NMR spectrum for both <sup>1</sup>H and <sup>13</sup>C-NMR was done in the DMSO-6. Density functional theory (DFT) was used to stimulate and confirm the structure and molecular characteristics, using the DFT/B3LYP/cc-pVDZ method to study various conformers of the compound and their minimum energies by the scanning potential energy surface.  In addition, the molecular electrostatic potential (MEP) map and charges spreading have been plotted for the molecule to account for the chemical reactivity and site selectivity. Furthermore, thermodynamic properties for the molecule have been studied. A good correlation was found between experimental and stimulation studies for FT-IRand NMR results. In the stimulation data, the differences of energy between the conformers was very small.
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2022-08-16 12:31:01
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJC/article/view/65049
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 61, ##issue.no## 8 (2022): Indian Journal of Chemistry - (IJC)
 
Language Note en