New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F16%3A00458735" target="_blank" >RIV/67985858:_____/16:00458735 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1080/00268976.2015.1112925" target="_blank" >http://dx.doi.org/10.1080/00268976.2015.1112925</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2015.1112925" target="_blank" >10.1080/00268976.2015.1112925</a>

Jazyk výsledku

angličtina

Název v původním jazyce

New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.

Popis výsledku v původním jazyce

The bonding in the ground state of C2 is examined using a combined approach based on the analysis of domain-averaged Fermi holes and of the contributions to covalent bond orders that can be associated with individual localised natural orbitals. The σ system in this molecule turns out to be particularly sensitive, evolving from a description that includes a fairly traditional shared electron pair σ bond, for a range of intermediate nuclear separations, to a somewhat different situation near equilibrium geometry, where non-classical repulsive interactions are particularly important. The various results provide further support for the view that the electronic structure of this molecule sufficiently exceeds the scope of traditional bonding paradigms that attempts to classify the bonding in terms of a classical bond multiplicity are highly questionable.

Název v anglickém jazyce

New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.

Popis výsledku anglicky

The bonding in the ground state of C2 is examined using a combined approach based on the analysis of domain-averaged Fermi holes and of the contributions to covalent bond orders that can be associated with individual localised natural orbitals. The σ system in this molecule turns out to be particularly sensitive, evolving from a description that includes a fairly traditional shared electron pair σ bond, for a range of intermediate nuclear separations, to a somewhat different situation near equilibrium geometry, where non-classical repulsive interactions are particularly important. The various results provide further support for the view that the electronic structure of this molecule sufficiently exceeds the scope of traditional bonding paradigms that attempts to classify the bonding in terms of a classical bond multiplicity are highly questionable.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Svazek periodika

114

Číslo periodika v rámci svazku

7-8

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

1270-1284

Kód UT WoS článku

000373947100039

EID výsledku v databázi Scopus

2-s2.0-84949190069