Relativistic Spin–Orbit Electronegativity and the Chemical Bond
Between a Heavy Atom and a Light Atom

J 2022

Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom

CUYACOT, Ben Joseph Rubiato; Jan NOVOTNÝ; Raphael J. F. BERGER; Stanislav KOMOROVSKY; Radek MAREK et al.

Základní údaje

Originální název

Relativistic Spin–Orbit Electronegativity and the Chemical Bond Between a Heavy Atom and a Light Atom

Autoři

CUYACOT, Ben Joseph Rubiato; Jan NOVOTNÝ; Raphael J. F. BERGER; Stanislav KOMOROVSKY a Radek MAREK

Vydání

Chemistry - A European Journal, Wiley-VCH, 2022, 0947-6539

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10400 1.4 Chemical sciences

Stát vydavatele

Německo

Utajení

není předmětem státního či obchodního tajemství

Odkazy

DOI: 10.1002/chem.202200277

Impakt faktor

Impact factor: 4.300

Kód RIV

RIV/00216224:14740/22:00119735

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1002/chem.202200277

UT WoS

000772517400001

EID Scopus

2-s2.0-85126901757

Klíčová slova anglicky

spin-orbit coupling;electron charge density;bond distance;bond theory;quantum chemistry

Štítky

14313010, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 13. 2. 2023 17:22, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

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.

Návaznosti

GA21-06991S, projekt VaV

Název: Relativistické efekty v paramagnetické NMR spektroskopii (Akronym: RELMAG)

Investor: Grantová agentura ČR, Relativistické efekty v paramagnetické NMR spektroskopii

MUNI/A/1412/2021, interní kód MU

Název: Výzkum geologických, biologických a pokročilých syntetických materiálů metodami analytickými a fyzikálně-chemickými (Akronym: ANFYZCHEM)

Investor: Masarykova univerzita, Výzkum geologických, biologických a pokročilých syntetických materiálů metodami analytickými a fyzikálně-chemickými

Přiložené soubory

CEJ22_28_202200277.pdf

Požádat o autorskou verzi souboru

Citovat

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. Chemistry - A European Journal. Wiley-VCH, 2022, roč. 28, č. 24, s. "e202200277", 7 s. ISSN 0947-6539. Dostupné z: https://doi.org/10.1002/chem.202200277.

@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 = {https://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://doi.org/10.1002/chem.202200277.

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