title: Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues.
abstract: Type I dyotropic rearrangement reactions of halogen and methyl substituents at the bridgehead position of diarylethenes and dihydroarylethenes have been studied through density functional theory at B3LYP/6-31+G(d) level. The calculations have been performed to explore the dyotropic rearrangement as a possible factor for the elusive nature of halogenated dithienylethenes (closed). The dyotropic rearrangement process in closed dithienylethenes is then compared with the dihydro analogues. Moreover, the effect of hetero atom and conjugation is also explored through quantum mechanical calculations.
authors.affiliation: Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad, 22060, Pakistan. mahmood@ciit.net.pk.
authors.forename: Tariq
authors.initials: T
authors.lastname: Mahmood
authors.affiliation: Institute of Chemistry, University of the Punjab, Lahore, Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Arshad
authors.affiliation: Department of Chemistry, College of Science and Humanity Studies, Prince Sattam bin Abdulaziz University, P.O. Box 83, Alkharj, 11942, Saudi Arabia.|Department of Chemical Engineering, COMSATS Institute of Information Technology, Lahore, Pakistan.
authors.forename: Mazhar Amjad
authors.initials: MA
authors.lastname: Gilani
authors.affiliation: Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad, 22060, Pakistan.
authors.forename: Zafar
authors.initials: Z
authors.lastname: Iqbal
authors.affiliation: Department of Chemistry, COMSATS Institute of Information Technology, Abbottabad, 22060, Pakistan. khurshid@ciit.net.pk.
authors.forename: Khurshid
authors.initials: K
authors.lastname: Ayub
keywords: Density functional theory; Halogenated dithienylethenes; Structure–property relationship; Type I dyotropic rearrangement