The molecular structure of [In(P3C2Bu2t)] using gas-phase electron diffraction and ab initio and DFT calculations

摘要

The molecular structure of [ln(P3C2Bu2')] 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 DIFT 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 [In(P2C3Bu3')], but electron diffraction data of adequate quality could not be obtained. (c) 2006 Elsevier B.V. All rights reserved.