The pnictogen bond: a quantitative molecular orbital picture

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F21%3A50018155" target="_blank" >RIV/62690094:18450/21:50018155 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01571k" target="_blank" >https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp01571k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d1cp01571k" target="_blank" >10.1039/d1cp01571k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The pnictogen bond: a quantitative molecular orbital picture

Popis výsledku v původním jazyce

We have analyzed the structure and stability of archetypal pnictogen-bonded model complexes D(3)PnMIDLINE HORIZONTAL ELLIPSISA(-) (Pn = N, P, As, Sb; D, A = F, Cl, Br) using state-of-the-art relativistic density functional calculations at the ZORA-M06/QZ4P level. We have accomplished two tasks: (i) to compute accurate trends in pnictogen-bond strength based on a set of consistent data; and (ii) to rationalize these trends in terms of detailed analyses of the bonding mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory in combination with a canonical energy decomposition analysis (EDA) and Voronoi deformation density (VDD) analyses of the charge distribution. We have found that pnictogen bonds have a significant covalent character stemming from strong HOMO-LUMO interactions between the lone pair of A(-) and sigma* of D(3)Pn. As such, the underlying mechanism of the pnictogen bond is similar to that of hydrogen, halogen, and chalcogen bonds.

Název v anglickém jazyce

The pnictogen bond: a quantitative molecular orbital picture

Popis výsledku anglicky

We have analyzed the structure and stability of archetypal pnictogen-bonded model complexes D(3)PnMIDLINE HORIZONTAL ELLIPSISA(-) (Pn = N, P, As, Sb; D, A = F, Cl, Br) using state-of-the-art relativistic density functional calculations at the ZORA-M06/QZ4P level. We have accomplished two tasks: (i) to compute accurate trends in pnictogen-bond strength based on a set of consistent data; and (ii) to rationalize these trends in terms of detailed analyses of the bonding mechanism based on quantitative Kohn-Sham molecular orbital (KS-MO) theory in combination with a canonical energy decomposition analysis (EDA) and Voronoi deformation density (VDD) analyses of the charge distribution. We have found that pnictogen bonds have a significant covalent character stemming from strong HOMO-LUMO interactions between the lone pair of A(-) and sigma* of D(3)Pn. As such, the underlying mechanism of the pnictogen bond is similar to that of hydrogen, halogen, and chalcogen bonds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ISSN

1463-9076

e-ISSN

—

Svazek periodika

23

Číslo periodika v rámci svazku

25

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

13842-13852

Kód UT WoS článku

000664133500001

EID výsledku v databázi Scopus

2-s2.0-85109000713