Molecular Structure, Conformational Preference and Vibrational Spectral Analysis of 2-, and 3- Furancarboselenaldehyde Using DFT

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 2and 3-furancarboselenaldehyde are energetically favoured 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 2furancarboselenaldehyde 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 3furancarboselenaldehyde. Furthermore, limited work has been done for 2furancarboselenaldehyde.