Toward universal substituent constants: Transferability of group descriptors from the quantum theory of atoms in molecules
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
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
A quantum theory atoms in molecules investigation of Lewis base protonation
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25310
Abstract: This investigation uses atomic properties derived from the quantum theory of atoms in molecules formalism to rationalize the infrared intensity of the stretching vibration that arises as a Lewis base (B) is protonated (B-H mode).… read more here.
Keywords: quantum theory; atoms molecules; theory atoms; investigation ... See more keywords