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@article{1846466,
author = {Cuyacot, Ben Joseph Rubiato and Novotný, Jan and Berger, Raphael J. F. and Komorovsky, Stanislav and Marek, Radek},
article_number = {24},
doi = {http://dx.doi.org/10.1002/chem.202200277},
keywords = {spin-orbit coupling;electron charge density;bond distance;bond theory;quantum chemistry},
language = {eng},
issn = {0947-6539},
journal = {Chemistry - A European Journal},
title = {Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom},
url = {https://doi.org/10.1002/chem.202200277},
volume = {28},
year = {2022}
}
TY - JOUR
ID - 1846466
AU - Cuyacot, Ben Joseph Rubiato - Novotný, Jan - Berger, Raphael J. F. - Komorovsky, Stanislav - Marek, Radek
PY - 2022
TI - Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom
JF - Chemistry - A European Journal
VL - 28
IS - 24
SP - "e202200277"
EP - "e202200277"
PB - Wiley-VCH
SN - 09476539
KW - spin-orbit coupling;electron charge density;bond distance;bond theory;quantum chemistry
UR - https://doi.org/10.1002/chem.202200277
N2 - Relativistic effects are known to alter the chemical bonds and spectroscopic properties of heavy-element compounds. In this work, we introduce the concept of spin–orbit (SO) electronegativity of a heavy atom, as reflected by an SO-induced change in the interatomic distance between the heavy atom (HA) and a neighboring light atom (LA). We provide a transparent interpretation of these SO effects by using the concept of spin–orbit electron deformation density (SO-EDD). Spin–orbit coupling at the HA induces rearrangement of the electron density for the scalar-relativistically optimized geometry that, in turn, exerts a new force on the LA. The resulting expansion or contraction of the HA−LA bond depends on the nature and electron configuration of the HA. In addition, we quantify the change in atomic electronegativity induced by SO coupling for a series of hydrides, thereby complementing the SO-EDD picture. The trends in the SO-induced electronegativity and the HA−LA bond length across the periodic table of elements are demonstrated and interpreted, and also linked, intuitively, with the SO-induced NMR shielding at the LA.
ER -
CUYACOT, Ben Joseph Rubiato, Jan NOVOTNÝ, Raphael J. F. BERGER, Stanislav KOMOROVSKY a Radek MAREK. Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom. \textit{Chemistry - A European Journal}. Wiley-VCH, 2022, roč.~28, č.~24, s.~''e202200277'', 7 s. ISSN~0947-6539. Dostupné z: https://dx.doi.org/10.1002/chem.202200277.
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