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| - Calculation of Quadrupole Moments of Polycyclic Aromatic Hydrocarbons: Applications toChromatography
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| Abstract
| - The interactions between polycyclic aromatic hydrocarbons (with upto four rings) and dinitrobenzene havebeen calculated using semiempirical methods and shown to give poorcorrelation with experimental stabilityconstants. Quadrupole moments for these molecules have beencalculated at the HF/6-31G(d,p) and BLYP/6-31G(d,p) levels of theory. The interaction betweenpolycyclic aromatic hydrocarbons and nitrated benzenesis found to be dependent on the quadrupole moment. Dispersioninteractions are estimated to be considerablysmaller than quadrupole interactions and not a significant influence onthe binding energy. The two methodsused show the same trends in the calculated quadrupole moment, and itis shown that a method involvingelectron correlation may not be necessary for prediction of stabilityconstants.
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