Coinage Metal-Ethylene Complexes Supported by Tris(pyrazolyl)borates: A Computational Study


Article discussing a computational study of coinage metal-ethylene complexes supported by tris(pyrazolyl)borates.

Creation Date: February 18, 2009
UNT College of Arts and Sciences
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Creator (Author):
Kazi, Abul B.

University of Arkansas at Pine Bluff

Creator (Author):
Dias, H. V. Rasika

University of Texas at Arlington

Creator (Author):
Tekarli, Sammer M.

University of North Texas

Creator (Author):
Morello, Glenn R.

University of North Texas

Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, D.C.]
  • Creation: February 18, 2009

Article discussing a computational study of coinage metal-ethylene complexes supported by tris(pyrazolyl)borates.

Department: Chemistry

Reprinted with permission from Organometallics. Copyright 2009 American Chemical Society.


Abstract: Data from computational and experimental sources have been combined to address the bonding and structure of [RB(3-(R1),5-(R2)Pz)3]M(C2H4) complexes, where M = Cu, Ag, Au. A k3 to k2 distortion of the scorpionate ligand was also studied. NMR properties were deemed to be the most useful in assessing the nature of the bonding in these complexes. Using computational recipes, 13C chemical shifts accurately reproduced quantitative experimental values and trends as a function of metal, ligand, and substituent. Au-ethylene complexes are found to be substantially "less π-complex" (T-shaped structure) in their bonding description versus Ag and Cu congeners, although the former are by no means entirely metallacyclopropane in their constitution. Combining the present calculations with prior contributions to coinage metal bonding leads the authors to propose that similarity of molecular structure among a congeneric series of coinage metal complexes reflects a principally ionic coinage metal-ligand bonding regime, while dissimilarity of structure within the series reflects a primarily covalent bonding regime.

Physical Description:

6 p.

Keyword(s): metal-ethylene complexes | metal bonding
Source: Organometallics, 2009, Washington D.C.: American Chemical Society, pp. 1826-1831
UNT College of Arts and Sciences
UNT Scholarly Works
  • DOI: 10.1021/om8010454 |
  • ARK: ark:/67531/metadc77192
Resource Type: Article
Format: Text
Access: Public
Publication Title: Organometallics
Volume: 28
Page Start: 1826
Page End: 1831
Pages: 6
Peer Reviewed: Yes