The molecular structure of using gas-phase electron diffraction and ab initio and DFT calculations
- 作者：Derek A. Wann ; Sarah L. Hinchley ; Heather E. Robertson ; Matthew D. Francis ; John F. Nixon ; David W.H. Rankin
- 关键词：Phosphaorganometallic complexes ; Monovalent indium ; Gas-phase electron diffraction ; Quantum chemical calculations ; Small-core pseudopotential
- 刊名：Journal of Organometallic Chemistry
- 出版年：2007
- 期刊代码：64_0022328x
- 类别：ch
- 出版时间：1 February 2007
- 卷：692
- 期：5
- 页码：1161-1167
- 文件大小：217 K
摘要
The molecular structure of me="mml8"> has been determined by gas-phase electron diffraction using the SARACEN method. The experimental geometric parameters showed good correlation with those obtained from quantum chemical calculations and from a previous X-ray diffraction study. Calculations were performed using various DFT methods and also MP2 theory to identify the most suitable method for calculating structures of this type. The accuracy of the calculations was gauged by reference to experimentally determined parameters. The use of small-core and large-core pseudopotentials on the indium atom was also tested, showing that the lack of electrons explicitly considered in the calculation when a large-core pseudopotential was used affected the accuracy of the calculation. Similar calculations have been performed for the less symmetrical me="mml9">, but electron diffraction data of adequate quality could not be obtained.