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The metal-ligand bond strengths in cationic gold(I) complexes. Application of approximate density functional theory
✍ Scribed by Roland H. Hertwig; Jan Hrušák; Detlef Schröder; Wolfram Koch; Helmut Schwarz
- Book ID
- 103031939
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 750 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
Optimized metal᎐ligand M᎐L bond lengths for 17 classical Werner-type transition-metal Ž . complexes were calculated using the local density approximation LDA and a gradient-Ž . ## corrected GC extension. GCs lengthen the bonds by between 0.02 and 0.09 A relative to ˚the LDA results. The latter ran
Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH~of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess