QSArR on Non-Congeneric Hydrocarbons

The calibration set includes the molecules in Table 4.15. Note that the HOMO and LUMO energetics are the same information as used for the corresponding molecules of Table 4.10, used in the previous Section, to produce the aromaticity results displayed in Tables 4.11 and 4.12 the present discussion follows (Tarko Putz, 2010). 

For QSArR 1 study the calibration set is made by 48 aromatic molecules of Table 4.15 from where the non-aromatic molecules 37 and 46 and anti-aromatic molecules 36, 47 and 50 were eliminated as descriptors the difference electronegativity and chemical hardness indices of Eqs. (3.375) and (3.376) are computed for data of Table 4.15 with the results of Table 4. 16. The outlier molecules were identified nos. 1,38 and 42 of Table 4.15. The resulted QSArR equation, computed in absence of outliers, provides the results as (Taiko Putz, 2010) 

Compound Properties OPAZ At E. HOMo[Ecal/mol] EnMo[Ecal/mol]  

Compound Properties OPAZ Af E. HOMo[kcal/mol] ELUMo[kcal/mol]  

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