Classical and nonclassical isomers of tropylium, silatropylium, and germatropylium cations. Descending the periodic table increases the preference for nonclassical structures
ΣυγγραφέαςNicolaïdes, Andrew N.
SourceJournal of the American Chemical Society
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MetadataΕμφάνιση πλήρους εγγραφής
Ab initio calculations at the G2(MP2,SVP) level predict that there is a striking transition from a preference for classical isomers on the C7H7+ surface to a preference for nonclassical isomers on the C6H7Ge+ surface. The situation for C6H7Si+ is intermediate between these extremes, with classical and nonclassical isomers tending to have comparable energies despite their significant geometric differences.