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• W1978990534 endingPage "2203" @default.
• W1978990534 startingPage "2195" @default.
• W1978990534 abstract "The ionization potentials of 55 para- and 55 meta-disubstituted benzenes, consisting of all binary combinations of electron-withdrawing groups (-NO2, -CF3, -CHO, -COOH) and electron-donating groups (-Cl, -CH3, -OH, -OCH3, -NH2, and -N(CH3)2) have been calculated using density functional theory with the B3LYP functional and a 6-31G(d) basis set. Relative ionization potentials (delta IP), referred to benzene, are compared with experimental values and shown to be in good agreement. The disubstituted data were correlated with monosubstituted delta IP data and shown to require quadratic terms in order to achieve a good fit; the validity of this conclusion was possible due to the low scatter in the calculated data. A simple MO analysis gives a semiquantitative interpretation of the observed trends in substitutent effects, including a discussion of combinations of substituents for which nonadditivity should be expected." @default.
• W1978990534 created "2016-06-24" @default.
• W1978990534 creator A5029685120 @default.
• W1978990534 creator A5032590962 @default.
• W1978990534 creator A5084745359 @default.
• W1978990534 date "2000-03-16" @default.
• W1978990534 modified "2023-10-16" @default.
• W1978990534 title "Theoretical Calculation of Ionization Potentials for Disubstituted Benzenes: Additivity vs Non-Additivity of Substituent Effects" @default.
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• W1978990534 doi "https://doi.org/10.1021/jo991833e" @default.
• W1978990534 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/10774046" @default.
• W1978990534 hasPublicationYear "2000" @default.
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