研究目的
To study the spatial and electronic structures of six-coordinated germanium compounds and determine the topological characteristics of germanium-substituent bonds, as no theoretical non-empirical calculations of electron density and topological characteristics have been carried out for these molecules.
研究成果
The calculations provide detailed topological characteristics of germanium-substituent bonds, showing good agreement with literature data. The bonds are classified as intermediate with negative total energy density and varying kinetic energy per electron ratios. The study offers insights into the bonding nature in six-coordinated germanium compounds, with potential applications in structural chemistry.
研究不足
The study relies on computational methods which may have approximations; experimental validation is limited to comparisons with literature data. The focus is on specific germanium compounds, and results may not generalize to other systems.
1：Experimental Design and Method Selection:
The study uses quantum chemical calculations with MP2 and AIM methods to analyze electron density and topological characteristics.
2：Sample Selection and Data Sources:
Complex germanium compounds GeX4L2 and GeX4L′ (where X = F, Cl, OH, CH3, and L, L′ are mono- and bidentate ligands) are selected based on literature.
3：List of Experimental Equipment and Materials:
Software packages PC GAMESS-Firefly, MORPHY, and AIMALL are used for calculations; basis sets include 6-311G(2d,2p) and cc-pVTZ.
4：Experimental Procedures and Operational Workflow:
Molecular structures and wave functions are calculated using PC GAMESS-Firefly; molecular graphs, electron density distributions, critical points, and Laplacians are imaged by AIMPAC and MORPHY programs.
5：Data Analysis Methods:
Topological characteristics such as electron density at critical points, Laplacian, eigenvalues of Hessian, kinetic and potential energy densities are analyzed; correlations between bond lengths and energy densities are examined.
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