Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review
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| 005 | 20210128100654.0 | ||
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| 008 | 210128e20151001xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2810-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2810-2 | ||
| 245 | 0 | 0 | |a Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review |h [Elektronische Daten] |c [Tayebeh Hosseinnejad, Bahareh Fattahi, Majid Heravi] |
| 520 | 3 | |a Recently, the experimental and computational chemists have been attracted widely to the click synthesis of 1,2,3 triazoles and their derivatives, mainly due to the fact that they are interesting from structural and mechanistic points of view. Moreover, catalyzed click have been well established as a successful strategy showing high regioselectivity and high yield for the synthesis of 1,2,3-triazoles. In this review, we try to highlight the recently reported computational assessments on the origins and predection of regioselectivity in the catalyzed click synthesis of triazoles from the mechanistic and thermodynamical points of view. In this light, density functional theory (DFT) calculations on the free energy profiles of azide-alkyne cycloaddition reactions have been underscored. The stereoelectronic features for the role of copper, ruthenium, and iridium as catalyst on regioselectivity of click reactions have also be discussed. Graphical Abstract Computational origins for the regioselective behavior of 1,2,3 triazoles click synthesis | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Azide-alkyne cycloaddition |2 nationallicence | |
| 690 | 7 | |a Catalyzed click reaction |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Free energy reaction profile |2 nationallicence | |
| 690 | 7 | |a Regioselectivity |2 nationallicence | |
| 690 | 7 | |a Stereoelectronic effect |2 nationallicence | |
| 690 | 7 | |a 1,2,3 triazole |2 nationallicence | |
| 700 | 1 | |a Hosseinnejad |D Tayebeh |u Department of Chemistry, Alzahra University, Vanak, Tehran, Iran |4 aut | |
| 700 | 1 | |a Fattahi |D Bahareh |u Department of Chemistry, Alzahra University, Vanak, Tehran, Iran |4 aut | |
| 700 | 1 | |a Heravi |D Majid |u Department of Chemistry, Alzahra University, Vanak, Tehran, Iran |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-37 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2810-2 |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 review-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2810-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hosseinnejad |D Tayebeh |u Department of Chemistry, Alzahra University, Vanak, Tehran, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Fattahi |D Bahareh |u Department of Chemistry, Alzahra University, Vanak, Tehran, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Heravi |D Majid |u Department of Chemistry, Alzahra University, Vanak, Tehran, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/10(2015-10-01), 1-37 |x 1610-2940 |q 21:10<1 |1 2015 |2 21 |o 894 | ||