research article

Planar Tetracoordinate Carbon Atoms Centered in Bare Four-membered Rings of Late Transition Metals

Roy, Debjani
•
Corminboeuf, Clemence  
•
Wannere, Chaitanya S.
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2006
Inorganic Chemistry

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)]

Type
research article
DOI
10.1021/ic060802g
Author(s)
Roy, Debjani
Corminboeuf, Clemence  
Wannere, Chaitanya S.
King, R. Bruce
Schleyer, Paul v R.
Date Issued

2006

Published in
Inorganic Chemistry
Volume

45

Issue

22

Start page

8902

End page

8906

Subjects

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)

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LCMD  
Available on Infoscience
October 22, 2007
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/13202