DFT tests for group 8 transition metal carbonyl complexes
DFT tests for group 8 transition metal carbonyl complexes
复制标题
第 8 族过渡金属羰基配合物的 DFT 测试
DOI：
--
复制
发表时间：
2008
影响因子：
2.2
通讯作者：
M. A. Moreno
中科院分区：
文献类型：
--
作者：
P. Hirva;M. Haukka;Minna Jakonen;M. A. Moreno
本文研究了几种常用的密度泛函理论在预测铁、钌和锇的过渡金属羰基配合物的几何参数和热力学中的适用性。所测试的方法包括纯GGA泛函（BLYP、BP 86、OPBE、HCTH、PBE、VSXC）和杂合GGA泛函（B3 PW 91、B3 LYP、PBE 1 PBE、MPW 1 K、B 97 -2、B1 B 95、PBE 1 KCIS）。还研究了将金属基组从Huzinaga的全电子基组改变为SDD scECP基组的效果。结果表明，为了描述羰基配体的背键能力以及处理金属-金属键，需要杂化泛函。最好的一般性能时，也考虑到计算成本，得到与混合泛函B3 PW 91和PBE 1 PBE，因此，提供了一个有效的工具，用于解决问题，涉及大型或中型过渡金属羰基化合物。
图一个测试分子Ru 3（CO）12簇的优化结构，显示羰基配体的交错构象
AbstractThe 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.
FigureOptimized structure for one of the test molecules, the Ru3(CO)12 cluster, showing the staggered conformation of the carbonyl ligands
影响因子：
3.3
作者：
Range, K;Riccardi, D;York, DM
通讯作者：
York, DM