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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CC - Organic chemistry

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

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

Name of the periodical

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

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Volume of the periodical

1053

Issue of the periodical within the volume

SI

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

19

Pages from-to

195-213

UT code for WoS article

000349591600023

EID of the result in the Scopus database

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