Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F18%3A50015468" target="_blank" >RIV/62690094:18450/18:50015468 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s00214-018-2348-3" target="_blank" >http://dx.doi.org/10.1007/s00214-018-2348-3</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00214-018-2348-3" target="_blank" >10.1007/s00214-018-2348-3</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation

Popis výsledku v původním jazyce

In the present work, theoretical studies of the reactivity and stability of the NbX5 complexes (X = F, Cl, Br and I) were carried out in the methane C–H bond activation. To study the chemical bonds formation of these complexes, an energy decomposition analysis was performed together with QTAIM calculations. The main results indicated that the interaction and binding energies are higher for NbF5 in relation to the halogen series. The niobium complexes gaps are influenced by the electronegativity of the halogens and the Nb–X bonding lengths. According to the energy diagram, the electrons less connected to the bond are σNb–I; on the other hand, the best electron acceptor is σ*Nb–F. The QTAIM calculations confirmed stronger Nb–X chemical bonds in NbF5 complexes. Regarding the reactivity of the niobium complexes, the overall results indicate better thermodynamic and kinetic conditions for the NbF5 complex.

Název v anglickém jazyce

Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation

Popis výsledku anglicky

In the present work, theoretical studies of the reactivity and stability of the NbX5 complexes (X = F, Cl, Br and I) were carried out in the methane C–H bond activation. To study the chemical bonds formation of these complexes, an energy decomposition analysis was performed together with QTAIM calculations. The main results indicated that the interaction and binding energies are higher for NbF5 in relation to the halogen series. The niobium complexes gaps are influenced by the electronegativity of the halogens and the Nb–X bonding lengths. According to the energy diagram, the electrons less connected to the bond are σNb–I; on the other hand, the best electron acceptor is σ*Nb–F. The QTAIM calculations confirmed stronger Nb–X chemical bonds in NbF5 complexes. Regarding the reactivity of the niobium complexes, the overall results indicate better thermodynamic and kinetic conditions for the NbF5 complex.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10406 - Analytical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Theoretical chemistry accounts

ISSN

1432-881X

e-ISSN

—

Svazek periodika

137

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

1-10

Kód UT WoS článku

000447949900003

EID výsledku v databázi Scopus

2-s2.0-85055259748