NDLI: Divalent Carbon(0) Chemistry, Part 1: Parent Compounds

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Divalent Carbon(0) Chemistry, Part 1: Parent Compounds

Divalent Carbon(0) Chemistry, Part 2: Protonation and Complexes with Main Group and Transition Metal Lewis Acids

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Divalent Carbon(0) Chemistry, Part 1: Parent Compounds

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Frenking, Gernot Tonner, Ralf
Description	Author Affiliation: Tonner R ( Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Strasse, Marburg, Germany.)
Abstract	Quantum-chemical calculations with DFT (BP86) and ab initio methods [MP2, SCS-MP2, CCSD(T)] have been carried out for the molecules $C(PH_{3})_{2}$ (1), $C(PMe_{3})_{2}$ (2), $C(PPh_{3})_{2}$ (3), $C(PPh_{3})(CO)$ (4), $C(CO)_{2}$ (5), $C(NHC_{H})_{2}$ (6), $C(NHC_{Me})_{2}$ (7) $(Me_{2}N)_{2}CCC(NMe_{2})_{2}$ (8), and NHC (9), where NHC=N-heterocyclic carbene and $NHC_{Me}=N-methyl-substituted$ NHC. The electronic structure in 1–9 was analyzed with charge- and energy-partitioning methods. The results show that the bonding situations in $L_{2}C$ compounds 1–8 can be interpreted in terms of donor–acceptor interactions between closed-shell ligands L and a carbon atom which has two lone-pair orbitals L→C←L. This holds particularly for the carbodiphosphoranes 1–3 where $L=PR_{3},$ which therefore are classified as divalent carbon(0) compounds. The NBO analysis suggests that the best Lewis structures for the carbodicarbenes 6 and 7 where L is a NHC ligand have CCC double bonds as in the tetraaminoallene 8. However, the Lewis structures of 6–8, in which two lone-pair orbitals at the central carbon atom are enforced, have only a slightly higher residual density. Visual inspection of the frontier orbitals of the latter species reveals their pronounced lone-pair character, which suggests that even the quasi-linear tetraaminoallene 8 is a “masked” divalent carbon(0) compound. This explains the very shallow bending potential of 8. The same conclusion is drawn for phosphoranylketene 4 and for carbon suboxide (5), which according to the bonding analysis have hidden double-lone-pair character. The AIM analysis and the EDA calculations support the assignment of carbodiphosphoranes as divalent carbon(0) compounds, while NHC 9 is characterized as a divalent carbon(II) compound. The $L→C(^{1}D)$ donor–acceptor bonds are roughly twice as strong as the respective $L→BH_{3}$ bond.
ISSN	09476539
e-ISSN	15213765
Journal	Chemistry - A European Journal
Issue Number	11
Volume Number	14
Language	English
Publisher	Wiley-VCH;ChemPubSoc Europe
Publisher Date	2008-01-01
Publisher Place	Germany
Access Restriction	Open
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Catalysis

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