A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants**

نویسندگان

چکیده

Abstract The electron‐donating and ‐accepting power of organic substituents is an important parameter affecting many properties parent molecules, most notably their reactivity p K a ionisable groups. These substituent are described by Hammett σ constants obtained measuring ionization substituted benzoic acids. Although values the have been measured for common functional groups, data not available. In present study, method to calculate descriptors compatible with using quantum‐chemically derived parameters described. On this basis, free web tool allowing electronic hydrophobic made available at https://bitly.com/getsigmas .

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ژورنال

عنوان ژورنال: Chemistry methods

سال: 2022

ISSN: ['2628-9725']

DOI: https://doi.org/10.1002/cmtd.202200041