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The structure of the singlet tetramethylene diradical intermediate |
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| Authors: | Fernando Bernardi Andrea Bottoni Glauco Tonachini Michael A Robb HBernhard Schlegel |
| Institution: | Istituto Chimico “G. Ciamician”, Università di Bologna, Via Selmi Z, Bologna Italy;Istituto di Chimica Organica, Università di Bologna, Viale Risorgimento 4, Bologna, Italy;Department of Chemistry, Queen Elizabeth College, Campden Hill Road, London WS 7AH, UK;Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA |
| Abstract: | Ab initio MC SCF geometry optimizations of the gauche and trans conformers of the singlet tetramethylene diradical have been carried out using MC SCF gradients with a minimal (STO-3G) and extended (4-31G) basis set. At both computational levels, it has been found that the tetramethylene diradical exists as a stable species in two different conformations, a gauche and a trans. |
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