1. Synthesis, Structure and Bonding of the Tungstaboranes [Cp*W(CO) 2 B 3 H 8 ] and [(Cp*W) 3 (CO) 2 B 4 H 7 ].
- Author
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Mohapatra, Stutee, Gayen, Sourav, Shyamal, Sampad, Halet, Jean-François, and Ghosh, Sundargopal
- Subjects
DENSITY functional theory ,ELECTRON pairs ,MASS spectrometry ,SINGLE crystals ,ELECTRONIC structure - Abstract
The structure and bonding of two novel tungstaboranes which were synthesized using diverse synthetic methods are described. (i) The room-temperature photolysis of [Cp*W(CO)
3 Me] with [BH3 ·SMe2 ] led to the isolation of the hydrogen-rich tungstaborane [Cp*W(CO)2 B3 H8 ] (1). Its geometry consists of an arachno butterfly core similar to tetraborane(10) and obeys the Wade-Mingos electron counting rules (n vertices, n + 3 skeletal electron pairs (seps)). (ii) Further, the tungstaborane [(Cp*W)3 (μ-H)2 (μ3 -H)(μ-CO)2 B4 H4 ] (4) was isolated by thermolysis reaction of a tungsten intermediate, obtained by low temperature reaction of [Cp*WCl4 ] and [LiBH4 ·THF] with [Cr(CO)5 ·THF]. Compound 4 which seems to have formed by replacement of a BH unit in [(Cp*W)2 B5 H9 ] by the isoelectronic fragment {Cp*W(CO)2 }, adopts an oblato-nido hexagonal-bipyramidal core (n vertices, n–1 seps). Both compounds were characterized using multinuclear NMR, IR spectroscopy, mass spectrometry as well as single crystal X-ray diffraction analysis. In addition, density functional theory (DFT) calculations were performed in order to elucidate their bonding and electronic structures. [ABSTRACT FROM AUTHOR]- Published
- 2023
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