DFT tests for group 8 transition metal carbonyl complexes

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• 作者：Pipsa Hirva ; Matti Haukka ; Minna Jakonen and M. Andreina Moreno
• 关键词：Density functional calculations ; Iron ; Osmium ; Ruthenium ; Transition metals
• 刊名：Journal of Molecular Modeling
• 出版年：2008
• 出版时间：March, 2008
• 年：2008
• 卷：14
• 期：3
• 页码：171-181
• 全文大小：781.7 KB

文摘

The applicability of several popular density functionals in predicting the geometrical parameters and energetics of transition metal carbonyl complexes of iron, ruthenium and osmium has been studied. The methods tested include pure GGA functionals (BLYP, BP86, OPBE, HCTH, PBE, VSXC) and hybrid GGA functionals (B3PW91, B3LYP, PBE1PBE, MPW1K, B97-2, B1B95, PBE1KCIS). The effect of changing the metal basis set from Huzinaga’s all-electron basis to SDD scECP basis was also studied. The results show, that hybrid functionals are needed in order to describe the back-bonding ability of the carbonyl ligands as well as to deal with metal-metal bonds. The best general performance, when also the computational cost was considered, was obtained with hybrid functionals B3PW91 and PBE1PBE, which therefore provide an efficient tool for solving problems involving large or medium sized transition metal carbonyl compounds.