5192264 Methods and apparatus for treating disease states using oxidized lipoproteins

Abstract

Seven quantitative measures of aromaticity: I6, HOMA, EN, GEO, HOSE, BE and BAC, for benzene itself and 39 benzene rings in 26 meta- and para-cyclophane derivatives are used for the study of the aromaticity of the benzene ring in these systems. The indices calculated from molecular geometry and supplemented by RHF/6-31G∗ energy calculations for each ring geometry are the subject of correlation and factor analyses. As a result evidence of a formal two-dimensional character of aromaticity is clearly shown. The first factor describing 49.8% of the total variance is mostly contributed by energetic indices (EN, BE, HOSE and RHF calculated energy, and to a lesser extent HOMA), the next factor describing 44.8% of the total variance depends mostly on geometric indices (I6, GEO, BAC and partly HOMA). The HOMA index being composed of two contributions, energetic and geometric, correlates very well with RHF energies, which also take into account all conributions due to the deformations of the ring geometry. Deformations of benzene rings in cyclophanes due to substitution decrease aromaticity only slightly.The quantitative indices of aromaticity I6, HOMA, EN, GEO, HOSE, BE, and BAC have been calculated from molecular dimensions for 39 benzene rings prsent in para- and meta-cyclophanes. Analysis of the resulting data provides unequivocal evidence for the two dimensional character of aromaticity