Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital‐weighted fukui function
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24699
Abstract: The prediction of reactivity is one of the long‐standing objectives of chemistry, contributing to enforce the link between theory and experiment. In particular, the regioselectivity of aromatic molecules has motivated the proposal of different reactivity… read more here.
Keywords: orbital weighted; simple effective; chemistry; reactivity ... See more keywords
Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3776-7
Abstract: The chemical reactivity of a set of borophosphines of the general formula R2B-G-PY2, where G is the connector group between the Lewis acidic site, a borane group, and the Lewis basic site, a phosphine fragment,… read more here.
Keywords: lewis acidity; reactivity; lewis basicity; acidity lewis ... See more keywords
From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function
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DOI: 10.1021/acsomega.1c06540
Abstract: Important reactivity measures such as the local softness, the Fukui function, and the global hardness have been calculated directly from first principles with the use of the electron density function, beyond the finite difference approximation.… read more here.
Keywords: fukui function; local softness; softness; softness fukui ... See more keywords
X-ray structural, spectroscopic and computational approach (NBO, MEP, NLO, NPA, fukui function analyses) of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Crystals and Liquid Crystals"
DOI: 10.1080/15421406.2017.1405660
Abstract: ABSTRACT The title compound was isolated and investigated by experimental X-ray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule seems to be… read more here.
Keywords: function analyses; mep; nbo; fukui function ... See more keywords