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- Title
Deformation density and energy decomposition to describe interactions between (η-CH)M and highly reactive molecules CH and (CH).
- Authors
Mousavi, Masoumeh; Pakiari, Ali
- Abstract
Using DFT calculations, an energy decomposition analysis (EDA) combined with natural orbitals for chemical valence (NOCV), EDA-NOCV approach was used to describe the nature of the interaction between η-cyclopentadienyl metal complexes (η-CH)M, with M=Co, Rh, and cyclobutadiene (Cb) and cyclopropenyl anion (CH) molecules, which are highly reactive molecules in their free state. EDA-NOCV draws a covalent picture for these interactions. With this interpretation of interactions, the character of aromaticity could be the result of the delocalization of six electrons in π orbitals of the (η-CH)M fragment and Cb/CH ligand. This description of the bonding interaction might also justify the experimental observation that, in complexes of CpM-Cb (M=Co, Rh), the viability of the Friedel-Crafts acylation and other electrophilic substitutions on the four-membered ring is greater than that of the five-membered ring.
- Subjects
DENSITY functional theory; CHEMICAL decomposition; METAL complexes; MOLECULES; NATURAL orbitals; VALENCE (Chemistry); CYCLOBUTADIENE
- Publication
Journal of Molecular Modeling, 2014, Vol 20, Issue 8, p1
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-014-2418-y