RETRACTED: Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study
Emmanuel A. Bisong, Hitler Louis, Tomsmith O. Unimuke, Joseph O. Odey, Emmanuel I. Ubana, Moses M. Edim, Fidelis Timothy Tizhe, John A. Agwupuye, Patrick M. Utsu
Abstract
From our natural bond orbital (NBO) 7.0 program analysis, the studied compounds are said to show biological activities as well as the intramolecular hyperconjugative interactions responsible for stabilizing the compounds. The NBO results also revealed that the non-bonding interaction existing between the lone pair electron on the halogen atoms and the aromatic ring increases the stability of the halogen substituted para-xylene molecules. Multiwfn: A Multifunctional Wavefunction Analyzer was used for the spectroscopic plots.
Topics & Concepts
Natural bond orbitalChemistryHOMO/LUMOLone pairComputational chemistryHalogenIntramolecular forceBond lengthMolecular orbitalp-XyleneReactivity (psychology)Physical chemistryMolecular geometryCrystallographyDensity functional theoryMoleculeOrganic chemistryAlkylToluenePathologyAlternative medicineMedicineNonlinear Optical Materials ResearchOrganic Chemistry Cycloaddition ReactionsCrystallography and molecular interactions