Planar Tetracoordinate Carbon Atoms Centered in Bare Four-membered Rings of Late Transition Metals
Roy, Debjani; Corminboeuf, Clemence; Wannere, Chaitanya S.; King, R. Bruce; Schleyer, Paul v R.
2006

Abstract

Planar tetracoordinate carbons (ptC's) can be stabilized by four-membered ring perimeters composed of four bare transition metal atoms. DFT analyses of the MOs, electronic structures, energies, and magnetic properties of these CM4 species (where M represents isoelectronic combinations of Cu, Ni, Ag, and Pd) reveal striking similarities with main group metal ptC analogs (e.g., CAl2Si2, CAl4Na-, and C5Li2). While the CCu42+, CAg42+, and CNiCu3+ ions have the largest HOMO-LUMO sepns., CCu42+ is the best candidate for detection by gas-phase photoelectron spectroscopy. [on SciFinder (R)]

Details

Title Planar Tetracoordinate Carbon Atoms Centered in Bare Four-membered Rings of Late Transition Metals
Author(s) Roy, Debjani ; Corminboeuf, Clemence ; Wannere, Chaitanya S. ; King, R. Bruce ; Schleyer, Paul v R.
Published in Inorganic Chemistry
Volume 45
Issue 22
Pages 8902-8906
Date 2006
ISSN 0020-1669
Keywords
Density functional theory (B3LYP; of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); LUMO (HOMO gap; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); HOMO (LUMO gap; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Potential energy (effective-core; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Nuclear shielding (nucleus-independent chem. shifts (NICS); theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Total energy (of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Molecular structure (optimized; of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); Electronic structure; Magnetic properties; Photoelectron spectra; Potential energy surface (theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); planar tetracoordinate carbon centered four membered ring transition metal; mol structure calcn transition metal substituted planar tetracoordinate carbon
Note CAN 146:33597
65-5
General Physical Chemistry
Center for Computational Chemistry and Department of Chemistry,University of Georgia,Athens,GA,USA.
Journal
written in English.
7440-44-0D (Carbon) Role: PRP (Properties) (tetracoordinate; theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals); 380240-75-5 (Copper carbide (Cu4C); 915971-34-5; 915971-36-7; 915971-37-8 (Copper nickel carbide (Cu2Ni2C); 915971-38-9; 915971-39-0 (Copper lithium nickel carbide (CuLiNi3C); 915971-40-3; 915971-41-4 (Palladium silver carbide (Pd2Ag2C) Role: PRP (Properties) (theor. study of planar tetracoordinate carbon atoms centered in bare four-membered rings of late transition metals)
DOI https://doi.org/10.1021/ic060802g
Laboratories LCMD
Record Appears in Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LCMD - Laboratory of Computational Molecular Design
Peer-reviewed publications
Work outside EPFL
Journal Articles
Published
Record creation date 2007-10-22

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