Computational prediction of a ground-sta
β
Christopher J. Cramer; Daniel E. Falvey
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Article
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1997
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Elsevier Science
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French
β 295 KB
Density functional calculations predict that bis- (2,6-di4-butyl)phenylnitrenium has a triplet gmund stal~ and that the corresponding silylene has essentially degenerate singlet and triplet states. The steric bulk of the aryl ligand strongly destabilizes the singlets in each case relative to the tri