Structures of polymorphic forms of trans-(PyH)[MoCl4(Py)2]: Conformational isomerism of the trans-[MoCl4(Py)2]? ion
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- 作者：Barbara Modec ; barbara.modec@fkkt.uni-lj.si ; Jurij V. Bren?i? ; Darko Dolenc ; Jo?e Koller
- 关键词：Crystal structures ; Polymorphism ; Conformational isomerism ; Molybdenum(III) complexes ; Pyridine complexes
- 刊名：Journal of Molecular Structure
- 出版年：2013
- 出版时间：24 June, 2013
- 年：2013
- 卷：1042
- 期：Complete
- 页码：112-117
- 全文大小：1716 K
文摘
Trans-(PyH)[MoCl4(Py)2] was found to crystallize in two polymorphic forms, denoted as 1e and 1s. It was shown by X-ray structure analysis that each of the two forms contains a different conformational isomer of the trans-[MoCl4(Py)2]? anion. In 1e, the two trans positioned pyridines are coplanar, whereas in 1s, a dihedral angle of 89.8(1)¡ã is formed by the planes of pyridine rings. The polymorphs also differ in the intermolecular interactions between the pyridinium cations and the trans-[MoCl4(Py)2]? anions. Quantum mechanical calculations on the D2h and D2d conformational isomers of the trans-[MoCl4(Py)2]? ion have shown negligible energy differences between the pair.