Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues
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| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2869-9 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2869-9 | ||
| 245 | 0 | 0 | |a Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues |h [Elektronische Daten] |c [Tariq Mahmood, Muhammad Arshad, Mazhar Gilani, Zafar Iqbal, Khurshid Ayub] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Halogenated dithienylethenes |2 nationallicence | |
| 690 | 7 | |a Structure-property relationship |2 nationallicence | |
| 690 | 7 | |a Type I dyotropic rearrangement |2 nationallicence | |
| 700 | 1 | |a Mahmood |D Tariq |u Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan |4 aut | |
| 700 | 1 | |a Arshad |D Muhammad |u Institute of Chemistry, University of the Punjab, Lahore, Pakistan |4 aut | |
| 700 | 1 | |a Gilani |D Mazhar |u Department of Chemistry, College of Science and Humanity Studies, Prince Sattam bin Abdulaziz University, P.O. Box 83, 11942, Alkharj, Saudi Arabia |4 aut | |
| 700 | 1 | |a Iqbal |D Zafar |u Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan |4 aut | |
| 700 | 1 | |a Ayub |D Khurshid |u Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2869-9 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2869-9 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mahmood |D Tariq |u Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Arshad |D Muhammad |u Institute of Chemistry, University of the Punjab, Lahore, Pakistan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gilani |D Mazhar |u Department of Chemistry, College of Science and Humanity Studies, Prince Sattam bin Abdulaziz University, P.O. Box 83, 11942, Alkharj, Saudi Arabia |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Iqbal |D Zafar |u Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ayub |D Khurshid |u Department of Chemistry, COMSATS Institute of Information Technology, 22060, Abbottabad, Pakistan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||