Ab initio MO and DFT study of syn-sesquinorbornatrienyl dication and its isoelectronic boron analogueElectronic supplementary information (ESI) available: bond distances and bond angles of structures 6a, 6c, 7a and 7c calculated at the MP2/6-31+G* and B3LYP/6-31G* levels of theory (Table S1). See http://www.rsc.org/suppdata/nj/b4/b403802a/
Antol, Ivana; Glasovac, Zoran; Eckert-Maksi?, Mirjana; Antol Ivana; Division of Organic Chemistry and Biochemistry, Rudjer BoÅ¡koviÄ Institute; Glasovac Zoran; Division of Organic Chemistry and Biochemistry, Rudjer BoÅ¡koviÄ Institute; Eckert-MaksiÄ Mirjana; Division of Organic Chemistry and Biochemistry, Rudjer BoÅ¡koviÄ Institute
Журнал:
New Journal of Chemistry
Дата:
2004
Аннотация:
The structure of dication 3, derived by replacement of the CH2 bridges in syn-sesquinorbornatriene (5) by the <sup>+</sup>CH groups and its isoelectronic boron analogue 4 were investigated using ab initio MP2/6-31G* and density functional B3LYP/6-31G* methods. Three energy minima were found in both species, all of them exhibiting strong bis-homoaromatic interaction of the electron deficient bridges with either central or peripheral double bond(s). The calculated <sup>13</sup>C and <sup>11</sup>B chemical shifts support this conclusion.
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