Molecular Structure of Chloro-dodecafluorosubphthalocyanato Boron(III) by Gas-Phase Electron Diffraction and Quantum Chemical Calculations
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- 作者：S. Samdal ; H. V. Volden ; V. R. Ferro ; J. M. Garcí ; a de la Vega ; D. Gonzá ; lez-Rodrí ; guez ; T. Torres
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：May 24, 2007
- 年：2007
- 卷：111
- 期：20
- 页码：4542 - 4550
- 全文大小：227K
- 年卷期：v.111,no.20(May 24, 2007)
- ISSN：1520-5215
文摘
The molecular structure of the chloro-dodecafluorosubphthalocyaninato boron(III) (F-SubPc) was determinedwith use of Gas Electron Diffraction (GED) and high-level quantum chemical calculations. The present resultsshow that the F-SubPc molecule has a cone-shaped configuration, isoindole units are not planar, and thepyrrole ring has an envelope conformation. The structure parameters in the gas phase are determined. Somestructural details can be observed such as the dihedral angle about the bond connecting the pyrrole ring andthe benzene ring being ca. 174
. High-level theoretical calculations with several extended basis sets for thismolecule have been carried out. The calculations are in very good agreement with experimental methods:X-ray and GED. Nevertheless, some disagreements particularly related to the B-Cl bond distance found inGED are discussed. Vibrational frequencies were computed obtaining eight values below 100 cm-1 and threebending potentials were examined. They suggest that this molecule is very flexible.
. High-level theoretical calculations with several extended basis sets for thismolecule have been carried out. The calculations are in very good agreement with experimental methods:X-ray and GED. Nevertheless, some disagreements particularly related to the B-Cl bond distance found inGED are discussed. Vibrational frequencies were computed obtaining eight values below 100 cm-1 and threebending potentials were examined. They suggest that this molecule is very flexible.