Modeling the chemical and photophysical properties of gold complexes.

Various gold complexes were computationally investigated, to probe their photophysical, geometric, and bonding properties. The geometry of AuI complexes (ground state singlet) is very sensitive to the electronic nature of the ligands: σ-donors gave a two-coordinate, linear shape; however, σ-acceptors yielded a three-coordinate, trigonal planar geometry. Doublet AuIIL3 complexes distort to T-shape, and are thus ground state models of the corresponding triplet AuIL3. The disproportionation of AuIIL3 to AuIL3 and AuIIIL3 is endothermic for all ligands investigated, however, σ-donors are better experimental targets for AuII complexes. For dimeric AuI complexes, only one gold center in the optimized triplet exciton displays a Jahn-Teller distortion, and the Au---Au distance is reduced versus the ground state distance (i.e., two reasons for large Stokes' shifts).

Grantor dc:publisher

University of North Texas

Year dc:date

2004

Author dc:creator

• Barakat, Khaldoon A.

Contributors dc:contributor

• Cundari, Thomas R.
• Omary, Mohammad

• Gold compounds.
• gold complexes
• DFT
• Stokes' shift
• relativistic effects
• Jahn-Teller

Statement dc:rights

• Public
• Copyright
• Barakat, Khaldoon A.
• Copyright is held by the author, unless otherwise noted. All rights reserved.

Language dc:language

English

Identifier

oclc: 56607063
https://digital.library.unt.edu/ark:/67531/metadc4640/
ark: ark:/67531/metadc4640

OAI identifier oai:identifier

info:ark/67531/metadc4640