Mondal, Himangshu ; Ghara, Manas ; Chattaraj, Pratim Kumar (2021) A computational investigation of the activation of allene (H2C = C = CHR; R = H, CH3, CN) by a frustrated phosphorous/boron Lewis pair Chemical Physics Letters, 774 . p. 138623. ISSN 00092614
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Official URL: http://doi.org/10.1016/j.cplett.2021.138623
Related URL: http://dx.doi.org/10.1016/j.cplett.2021.138623
Abstract
The activation of allene by a five-membered P/B frustrated Lewis pair (FLP) has been explored by DFT based computational study. It reveals the addition of allene to the FLP takes place via two thermodynamically favorable path. But, the attack of the P center of the FLP to the middle carbon of allene is kinetically more preferable. The reaction is further analysed by taking methyl-allene and cyano-allene and which produce four thermodynamically favorable regioisomers. However the attack of the P center of the FLP to the middle carbon is kinetically more preferable. The mechanism of the reactions are carefully analysed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V |
| Keywords: | Frustrated Lewis pair;Allene activation;Transition state;Atoms in molecules |
| ID Code: | 133473 |
| Deposited On: | 29 Dec 2022 04:00 |
| Last Modified: | 29 Dec 2022 04:00 |
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