The molecular structure of tris(dipivaloylmethanato) thulium: Gas-phase electron diffraction and quantum chemical calculations
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- 作者：Oleg A. Pimenov ; oleg.pimenov1988@mail.ru ; Natalya V. Belova ; Valery V. Sliznev
- 关键词：Lanthanide dipivaloylmethanato ; Gas-phase electron diffraction ; Quantum chemical calculations ; Molecular structure ; Internal rotation ; NBO analysis ; QTAIM
- 刊名：Journal of Molecular Structure
- 出版年：2017
- 出版时间：15 March 2017
- 年：2017
- 卷：1132
- 期：Complete
- 页码：167-174
- 全文大小：1478 K
- 卷排序：1132
文摘
The structure of Tm(thd)3 molecule has been studied by gas-phase electron diffraction and DFT calculations. According to mass-spectra the only Tm(thd)3 molecules are present in the vapor during electron diffraction experiment. The Tm(thd)3 possesses D3 symmetry with planar chelate rings and a distorted TmO6 coordination polyhedron. The DFT calculations yielded structure parameters in close agreement with those found experimentally. The NBO and QTAIM schemes exhibit a strongly ionic character of TmO chemical bond.