caa a22 4500 605511683 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20151201xx s 000 0 eng 10.1007/s00894-015-2869-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2869-9 Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues [Elektronische Daten] [Tariq Mahmood, Muhammad Arshad, Mazhar Gilani, Zafar Iqbal, Khurshid Ayub] 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. Springer-Verlag Berlin Heidelberg, 2015 Density functional theory nationallicence Halogenated dithienylethenes nationallicence Structure-property relationship nationallicence Type I dyotropic rearrangement nationallicence Mahmood Tariq Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan aut Arshad Muhammad Institute of Chemistry, University of the Punjab, Lahore, Pakistan aut Gilani Mazhar Department of Chemistry, College of Science and Humanity Studies, Prince Sattam bin Abdulaziz University, P.O. Box 83, 11942, Alkharj, Saudi Arabia aut Iqbal Zafar Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan aut Ayub Khurshid Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894 https://doi.org/10.1007/s00894-015-2869-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2869-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Mahmood Tariq Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan aut NATIONALLICENCE 700 1- Arshad Muhammad Institute of Chemistry, University of the Punjab, Lahore, Pakistan aut NATIONALLICENCE 700 1- Gilani Mazhar Department of Chemistry, College of Science and Humanity Studies, Prince Sattam bin Abdulaziz University, P.O. Box 83, 11942, Alkharj, Saudi Arabia aut NATIONALLICENCE 700 1- Iqbal Zafar Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan aut NATIONALLICENCE 700 1- Ayub Khurshid Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/12(2015-12-01), 1-9 1610-2940 21:12<1 2015 21 894