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

Abstract

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 (¹H and ¹³C-NMR). The FT-IR recording in 4000-500cm^-1 was done in KBr solid phase, while the NMR spectrum for both ¹H and ¹³C-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.