However, some publicationsreport the syntheses of other types of hydrocarbons withinserted BB bonds. The preparation of the (poly)cyclichydrocarbons doped by boron(s) discussed in the presentwork would be difficult. Such structuralmodifications are important because they can create compoundswith unusual properties. Mutual correlations between results obtained by different aromaticity indices are calculated and thoroughly discussed.Aromaticity Substituted benzenoid hydrocarbons Boron compounds HOMA NICSIntroductionReplacement of one or more carbon atom(s) in benzene andin polycyclic aromatic hydrocarbons (PAH) byheteroatoms other than the typical ‘‘heterocyclic’’ elements likenitrogen, oxygen, phosphorus and sulfur has been recentlya topic of several studies. 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. The decreasing effect of the -BH-BH- group is much stronger. It is shown that insertion of both types of boron groups disturbs and decreases the aromaticity of the corresponding hydrocarbons. Both optimized planar (as in parent hydrocarbons) and non-planar structures were taken into account. HOMA, NICS(0), NICS(1)zz, K and PDI indices were used for studying their aromatic properties. ZborowskiStructures of selected polycyclic conjugated hydrocarbons with -B=B- and -BH-BH- moieties inserted in different places were calculated at the B3LYP/6311?G** level and their aromatic properties evaluated. Zborowski 0 1 2Ibon Alkorta 0 1 2Jose Elguero 0 1 20 Instituto de Qu ́ımica Me ́dica (C.S.I.C.), Juan de la Cierva 3, 28006 Madrid, Spain1 Faculty of Chemistry, Jagiellonian University, 3 Ingardena Street, 30-060 Krako ́w, Poland2 & Krzysztof K. Aromaticity of benzenoid hydrocarbons with inserted -B=B- and -BH-BH- groups: a comparisonKrzysztof K.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. Archives
March 2023
Categories |