ISSN:
1432-2234
Keywords:
Key words: Aromaticity
;
Pyrene
;
Nucleus-independent chemical shift
;
Cyclohepta[def]fluorene
;
Diradical
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. B3LYP/6-31G* calculations on bis-periazulene (cyclohepta[def]-fluorene) predict a triplet ground state for this molecule. The singlet has an aromatic 14π-electron periphery but is 2 kcal/mol higher in energy. The results agree with earlier predictions by Heilbronner.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050511
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