Unconventional S(N)2 retention pathways induced by complex formation High-level dynamics investigation of the NH2- + CH3I polyatomic reaction /
Investigations on the dynamics of chemical reactions have been a hot topic for experimental and theoretical studies over the last few decades. Here, we carry out the first high-level dynamical characterization for the polyatom-polyatom reaction between NH2- and CH3I. A global analytical potential en...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2022
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| Sorozat: | JOURNAL OF CHEMICAL PHYSICS
156 No. 18 |
| Tárgyszavak: | |
| doi: | 10.1063/5.0091789 |
| mtmt: | 32935212 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/24763 |
| Tartalmi kivonat: | Investigations on the dynamics of chemical reactions have been a hot topic for experimental and theoretical studies over the last few decades. Here, we carry out the first high-level dynamical characterization for the polyatom-polyatom reaction between NH2- and CH3I. A global analytical potential energy surface is developed to describe the possible pathways with the quasi-classical trajectory method at several collision energies. In addition to S(N)2 and proton abstraction, a significant iodine abstraction is identified, leading to the CH3 + [NH2 center dot center dot center dot I](-) products. For S(N)2, our computations reveal an indirect character as well, promoting the formation of [CH3 center dot center dot center dot NH2] complexes. Two novel dominant SN2 retention pathways are uncovered induced by the rotation of the CH3 fragment in these latter [CH3 center dot center dot center dot NH2] complexes. Moreover, these uncommon routes turn out to be the most dominant retention paths for the NH2- + CH3I S(N)2 reaction. Published under an exclusive license by AIP Publishing. |
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| Terjedelem/Fizikai jellemzők: | Terjedelem: 7 p.-Azonosító: 184306 |
| ISSN: | 0021-9606 |