Advances in Charge Displacement Analysis

Journal of Chemical Theory and Computation
Giovanni BistoniFrancesco Tarantelli

Abstract

We define new general density-based descriptors for the quantification of charge transfer and polarization effects associated with the interaction between two fragments and the formation of a chemical bond. Our aim is to provide a simple yet accurate picture of a chemical interaction by condensing the information on the charge rearrangement accompanying it into a few chemically meaningful parameters. These charge displacement (CD) parameters quantify the total charge displaced upon bond formation and decompose it into a charge transfer component between the fragments and charge rearrangements taking place within the fragments. We then show how the new parameters can be easily calculated using the well-known CD function, which describes the charge flow along a chosen axis accompanying the formation of a bond. The approach presented here can be useful in a wide variety of contexts, ranging from weak interactions to electronic excitations to coordination chemistry. In particular, we discuss here how the scheme can be used for the characterization of the donation and back-donation components of metal-ligand bonds, in combination with the natural orbitals for chemical valence (NOCV) theory. In doing so, we discuss the interesting re...Continue Reading

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Citations

Apr 7, 2016·Journal of Chemical Theory and Computation·Ka Un Lao, John M Herbert
Aug 27, 2016·Journal of Chemical Theory and Computation·Wolfgang B SchneiderFrank Neese
Apr 4, 2017·Chemistry : a European Journal·Carlo Alberto GaggioliPaola Belanzoni
Aug 30, 2019·Physical Chemistry Chemical Physics : PCCP·Edoardo ButtarazziGianluca Ciancaleoni
Aug 12, 2020·Chemistry : a European Journal·Radhika GuptaGilles Frison
Aug 10, 2019·Inorganic Chemistry·Matteo De SantisFrancesco Tarantelli
Jan 11, 2020·Journal of Chemical Theory and Computation·Matthias LoipersbergerMartin Head-Gordon
Feb 26, 2019·Chemical Reviews·Derek J Durand, Natalie Fey
Aug 29, 2019·ACS Omega·Gianluca Ciancaleoni
Sep 1, 2017·Inorganic Chemistry·Gianluca CiancaleoniFabio Marchetti
Feb 1, 2018·Journal of Chemical Theory and Computation·Matteo De SantisLoriano Storchi
Sep 3, 2021·Journal of the American Chemical Society·Diego SorbelliPaola Belanzoni

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