Metal-Metal Bonding in Re2Cl8(2-) from the Analysis of Domain Averaged Fermi holes
Result description
The Re-Re bonding in anion Re2Cl8(2-), generally considered as a paradigm of quadruple metal-metal bond, was analyzed using the formalism of the analysis of domain averaged Fermi holes. The results of our analysis straightforwardly confirms the dramaticreduction of bond order of Re-Re bond reported in recent theoretical studies and provides simple chemically appealing description of the peculiarity of this bond bond. The analysis shows that although the Re-Re bond indeed involves 4 electron pairs, thebonding contribution of one of them, namely the one corresponding to delta bond is partially cancelled due to fractional population of antibonding delta orbital.
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Metal-Metal Bonding in Re2Cl8(2-) from the Analysis of Domain Averaged Fermi holes
Original language description
The Re-Re bonding in anion Re2Cl8(2-), generally considered as a paradigm of quadruple metal-metal bond, was analyzed using the formalism of the analysis of domain averaged Fermi holes. The results of our analysis straightforwardly confirms the dramaticreduction of bond order of Re-Re bond reported in recent theoretical studies and provides simple chemically appealing description of the peculiarity of this bond bond. The analysis shows that although the Re-Re bond indeed involves 4 electron pairs, thebonding contribution of one of them, namely the one corresponding to delta bond is partially cancelled due to fractional population of antibonding delta orbital.
Czech name
Vazba kov-kov v Re2Cl8(2-) iontu z analýzy doménově průměrovaných Fermiho děr
Czech description
Analýza doménově průměrovaných Fermiho děr byla použita pro objasnění povahy vazby Re-Re v aniontu Re2Cl8(2mínus). Výsledky analýzy ukazují,že ačkoli uvedená vazba je považována za prototyp čtverné vazby, pozorovaný řád vazby je podstatně nižší a spíše odpovídá vazbě trojné. Uvedená analýza ukazuje na zvláštnosti vazebného uspořádání, kdy vazba Re-Re je skutečně tvořena čtyřmi elektronovými páry, ale vazebný příspěvek jednoho z nich je částečně rušen díky populaci antivazebného delta orbitalu.
Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
IAA4072403: Chemical structures from the analysis of pair density and related quantities
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2007
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Theoretical Chemistry Accounts
ISSN
1432-881X
e-ISSN
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Volume of the periodical
118
Issue of the periodical within the volume
4
Country of publishing house
DE - GERMANY
Number of pages
7
Pages from-to
791-797
UT code for WoS article
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EID of the result in the Scopus database
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Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CC - Organic chemistry
Year of implementation
2007