Kégl, Tímea R. and Kégl, Tamás (2020) Palladium-catalyzed carbonylative synthesis and theoretical study of elongated tubular cavitands. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 923. pp. 1-8. ISSN 0022-328X (print); 1872-8561 (online)
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Abstract
Novel elongated resorcine[4]arene-based tubular cavitands were synthesized via various consecutive reaction steps including homogeneous catalytic carbonylation and cross-coupling processes. The effect of carbon monoxide pressure and different nucleophiles on the selectivity was examined and described. Molecular dynamics and DFT PBEPBE/6-31G(d,p) studies have been carried out for these new deepened cavitand structures to reveal the exact geometry, then QTAIM analysis at B3LYP-D3/def2-TZVP level was performed to shed light on the potential intramolecular weak interactions which have stabilizing effect on the cavitand structures.
| Item Type: | Article |
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| Uncontrolled Keywords: | Aminocarbonylation; Homogeneous catalysis; Cavitand; DFT calculations; QTAIM analysis |
| Subjects: | Q Science / természettudomány > QD Chemistry / kémia > QD04 Organic chemistry / szerves kémia |
| Depositing User: | Pap Viktória |
| Date Deposited: | 07 Apr 2021 07:48 |
| Last Modified: | 03 Apr 2023 07:12 |
| URI: | http://real.mtak.hu/id/eprint/123496 |
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