Sharma, Gitanjali ; Abraham, Ignatious ; Pardasani, Ram T. ; Bharatam, Prasad V. ; Mukherjee, Tulsi (2009) A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone Bulletin of the Chemical Society of Japan, 82 (12). pp. 1477-1484. ISSN 0009-2673
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Official URL: http://doi.org/10.1246/bcsj.82.1477
Related URL: http://dx.doi.org/10.1246/bcsj.82.1477
Abstract
DFT-B3LYP and CASSCF calculations have been performed using a 6-31G* basis set to study photocycloaddition reactions of biradicals, generated by irradiation of 6-amino-2-(3-thienoyl)-1,4-benzoquinone, with ethylene. The calculated parameters of biradicals and transition states have also been compared with ground state parameters to completely elucidate the reaction mechanism of [2 + 2] and [3 + 2] photocycloaddition reactions. Preference for a particular cycloaddition pathway is ascertained by the relative stability between initially formed triplet biradical and another triplet biradical formed by hydrogen shift.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to The Chemical Society of Japan. |
| ID Code: | 116560 |
| Deposited On: | 12 Apr 2021 10:12 |
| Last Modified: | 12 Apr 2021 10:12 |
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