Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules
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DOI: 10.1002/jcc.26787
Abstract: Traditionally, substituents are described not by their intrinsic properties, but by their effect elsewhere in a molecule. However, the quantum theory of atoms in molecules (QTAIM) provides a route to intrinsic substituent descriptors. Ideally, these… read more here.
Keywords: group; group descriptors; theory atoms; atoms molecules ... See more keywords