A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone

Sharma Gitanjali, Abraham Ignatious, Pardasani Ram T., Bharatam Prasad V., Mukherjee Tulsi

doi:10.1246/bcsj.82.1477

A DFT and CASSCF Study of Photocycloaddition Reactions of Biradicals from 6-Amino-2-(3-thienoyl)-1,4-benzoquinone

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Sharma Gitanjali

Department of Chemistry, University of Rajasthan
Abraham Ignatious

Department of Chemistry, University of Rajasthan
Pardasani Ram T.

Department of Chemistry, University of Rajasthan
Bharatam Prasad V.

Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER)
Mukherjee Tulsi

Chemistry Group, Bhabha Atomic Research Centre

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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.