Molecular Structures and Vibrational Spectra of Roesky’s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory

Roesky’s ketone, its isomers and their sulfur and selenium analogues have been studied in the gas phase using B3LYP method with 6-311++G(d,p) as the basis set for all atoms. Molecular parameters, namely bond lengths, bond angles, rotational constants, dipole moments and energies, and vibrational parameters, namely harmonic vibrational frequencies and relative intensities are predicted for these ketones. Relative energies, atomisation energies, HOMO-LUMO gaps and natural charges on the atoms have also been predicted. The molecular parameters and vibrational spectra of Roesky’s ketone are in good agreement with some of the available experimental literature data. Therefore, the results from the present theoretical gas phase study are expected to be valid for the molecular structures and vibrational spectra of the novel sulfur and selenium analogues. The findings of this work could be useful for the characterisation of these compounds as and when they are synthesised.