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Title of Journal: J Mol Model

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Abbravation: Journal of Molecular Modeling

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Springer Berlin Heidelberg

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DOI

10.1002/jcla.21484

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0948-5023

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Dyotropic rearrangement of bridgehead substituents

Authors: Tariq Mahmood Muhammad Arshad Mazhar Amjad Gilani Zafar Iqbal Khurshid Ayub
Publish Date: 2015/12/03
Volume: 21, Issue: 12, Pages: 321-
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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/631+Gd 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

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