Article ID Journal Published Year Pages File Type
5394314 Computational and Theoretical Chemistry 2013 6 Pages PDF
Abstract
► B3LYP is an accurate, computationally efficient method to calculate gas phase ionization energetics. ► Solution and gas phase ionization energetics are well correlated. ► Theoretical Hammett plots can be developed from calculations and used to analyze substituent effects.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Computational analysis of substituent effects and Hammett constants for the ionization of gas phase acids
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