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Electronic structure of 1,3-diphenyl-2-azaallenyl radical cation
- Title
- Electronic structure of 1,3-diphenyl-2-azaallenyl radical cation
- Authors
- Yim; Daniel; Kim; Young-Kwan; Park; Ji Hun; Hyungjun
- Ewha Authors
- 박지훈
- SCOPUS Author ID
- 박지훈
- Issue Date
- 2024
- Journal Title
- Journal of Physical Organic Chemistry
- ISSN
- 0894-3230
- Citation
- Journal of Physical Organic Chemistry vol. 37, no. 4
- Keywords
- 2-azaallenyl radical cation; density functional theory; Lewis structure; quantum chemical simulations; spin density
- Publisher
- John Wiley and Sons Ltd
- Indexed
- SCIE; SCOPUS
- Document Type
- Article
- Abstract
- Quantum chemical simulations were conducted to elucidate the electronic structure of the 2-azaallenyl radical cation, a key intermediate in several [3 + 2]-cycloadditions initiated by the oxidation of 2H-azirine. We propose one additional Lewis structure in resonance with the commonly accepted two Lewis structures for the model system of 1,3-diphenyl-2-azaallenyl radical cation, drawn from comprehensive theoretical data including molecular shape, bond order analysis, partial atomic charges, and spin densities. In addition to the ground state chemistry, the chemical structure of excited state species can be also understood with these three Lewis structures. Theoretical data imply that a newly suggested one mainly accounts for the ground state structure, and the excited state structure is better represented by the previously reported ones. Our claim is further bolstered by the prediction of the excited state geometries of the dicationic and neutral species. This research presents the extended set of Lewis structures for a better understanding electronic structure of 2-azaallenyl radical cation. © 2023 John Wiley & Sons, Ltd.
- DOI
- 10.1002/poc.4590
- Appears in Collections:
- 사범대학 > 과학교육과 > Journal papers
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