Structure and Bonding in Binuclear Metal Carbonyls. Classical Paradigms vs. Insights from Modern Theoretical Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F15%3A00440336" target="_blank" >RIV/67985858:_____/15:00440336 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.comptc.2014.07.018" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2014.07.018</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.comptc.2014.07.018" target="_blank" >10.1016/j.comptc.2014.07.018</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure and Bonding in Binuclear Metal Carbonyls. Classical Paradigms vs. Insights from Modern Theoretical Calculations

Popis výsledku v původním jazyce

The nature of the bonding interactions in a series of bridged and unbridged binuclear metal carbonyls has been analyzed using the visual insights provided by the analysis of domain averaged Fermi holes (DAFH). Picture of the bonding emerging from this analysis has been confronted with the predictions anticipated in each particular case by the traditional bonding paradigms exemplified by the 18-electron rule and isolobal analogy. Such a confrontation has shown that the frequently observed inconsistencies, especially in what concerns the eventual existence and/or multiplicity of direct metal?metal bonds, are due to simplistic interpretation of 18-electron rule that primarily relies on formal electron count and qualitative consideration of metal?metal distances without taking into account the actual bonding capabilities of individual M(CO)n fragments. The systematic scrutiny of the results of DAFH analysis for the wide series of studied carbonyls allowed to reveal the shortcomings of the

Název v anglickém jazyce

Structure and Bonding in Binuclear Metal Carbonyls. Classical Paradigms vs. Insights from Modern Theoretical Calculations

Popis výsledku anglicky

The nature of the bonding interactions in a series of bridged and unbridged binuclear metal carbonyls has been analyzed using the visual insights provided by the analysis of domain averaged Fermi holes (DAFH). Picture of the bonding emerging from this analysis has been confronted with the predictions anticipated in each particular case by the traditional bonding paradigms exemplified by the 18-electron rule and isolobal analogy. Such a confrontation has shown that the frequently observed inconsistencies, especially in what concerns the eventual existence and/or multiplicity of direct metal?metal bonds, are due to simplistic interpretation of 18-electron rule that primarily relies on formal electron count and qualitative consideration of metal?metal distances without taking into account the actual bonding capabilities of individual M(CO)n fragments. The systematic scrutiny of the results of DAFH analysis for the wide series of studied carbonyls allowed to reveal the shortcomings of the

Druh

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

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

—

Svazek periodika

1053

Číslo periodika v rámci svazku

SI

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

19

Strana od-do

195-213

Kód UT WoS článku

000349591600023

EID výsledku v databázi Scopus

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