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Título

Aromaticity of benzenoid hydrocarbons with inserted -B=B- and -BH-BH- groups: A comparison

AutorZborowski, K. K.; Alkorta, Ibon ; Elguero, José
Palabras claveAromaticity
HOMA
NICS
Boron compounds
Substituted benzenoid hydrocarbons
Fecha de publicación2016
EditorSpringer
CitaciónStructural Chemistry 27: 91-99 (2016)
ResumenStructures of selected polycyclic conjugated hydrocarbons with -B=B- and -BH-BH- moieties inserted in different places were calculated at the B3LYP/6-311++Glevel and their aromatic properties evaluated. HOMA, NICS(0), NICS(1)zz, Λ and PDI indices were used for studying their aromatic properties. Both optimized planar (as in parent hydrocarbons) and non-planar structures were taken into account. It is shown that insertion of both types of boron groups disturbs and decreases the aromaticity of the corresponding hydrocarbons. The decreasing effect of the -BH-BH- group is much stronger. What is quite intriguing is that it appears that non-planar structures of the studied compounds have a little higher aromaticity than the strictly planar ones. Mutual correlations between results obtained by different aromaticity indices are calculated and thoroughly discussed.
Versión del editorhttp://dx.doi.org/10.1007/s11224-015-0721-6
URIhttp://hdl.handle.net/10261/133568
DOI10.1007/s11224-015-0721-6
Identificadoresdoi: 10.1007/s11224-015-0721-6
issn: 1040-0400
e-issn: 1572-9001
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