Molecular Structure, Conformational Preference and Vibrational Spectral Analysis of 2-, and 3- Furancarboselenaldehyde Using DFT | ||
| Egyptian Journal of Chemistry | ||
| Volume 66, Issue 8, August 2023, Pages 1-12 PDF (1.11 M) | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2022.120948.5431 | ||
| Authors | ||
| Shaden Ahmed1; Sahar Shamseldden M Abdalla* 2; Abdurrahman Ishaq3; Yunusa Umar4 | ||
| 1Department of chemistry, faculty of Science, university of Khartoum | ||
| 2Department of Chemistry, university of Khartoum | ||
| 3Department of Mathematics and Natural Sciences, Prince Mohammad Bin Fahd University, P.O. Box 1664, AlKhbar 31952, Saudi Arabia. | ||
| 4Department of Chemical and Process Engineering Technology, Jubail Industrial College, P.O Box 10099, Jubail Industrial City- 31961, Saudi Arabia | ||
| Abstract | ||
| This study deals with the molecular structure, conformational stability, electronic properties, and spectral properties of 2-and 3-furancarboselenaldehyde. The absorption, wavelength and excitation energy in methanol, the 1H and 13C NMR chemical shifts in chloroform, and the vibrational wavenumber for the rotational isomers were investigated. The calculations are done using the B3YLP hybrid density functional with the 6-311++G basis set. The energy difference between cis and trans conformers shows that the trans conformers of 2- and 3-furancarboselenaldehyde are energetically favored with energy differences of 0.64 and 1.39 kcal/mol, respectively. The reorganization energies of all molecules were calculated in order to study their electronic and charge transport properties. The Integral Equation Formalism in the Polarizable Continuum, Model (IEF-PCM) was carried out by using nine different solvents (heptane, chloroform, tetrahydrofuran, dichloroethane, acetone, ethanol, methanol, dimethylsulfoxide, and water) to study the effect of solvation. The solvent effect affects the stability of 2-furancarboselenaldehyde by favouring the stability of cis conformer as the dielectric constant of the solvent increases. On the other hand, the stability of trans conformers of 3-furancarboselenaldehyde increases as the dielectric constant of the solvent increases. Simulated infrared and UV visible spectra of molecules, reorganization energy, and geometrical parameters were investigated. To the best of our knowledge, no experimental or theoretical studies have been done on 3- furancarboselenaldehyde. On the other hand, limited work has been done for 2- furancarboselenaldehyde | ||
| Keywords | ||
| Conformer; DFT; Potential energy surface; Solvation; vibrational spectra; UV-spectra | ||
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