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Bifurcated Triel Bonds—Hydrides and Halides of 1,2-Bis(Dichloroboryl)Benzene and 1,8-Bis(Dichloroboryl)Naphthalene

1
Kimika Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, and Donostia International Physics Center (DIPC), P.K. 1072, 20080 San Sebastian, Spain
2
IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain
Crystals 2019, 9(10), 503; https://doi.org/10.3390/cryst9100503
Received: 10 September 2019 / Revised: 24 September 2019 / Accepted: 26 September 2019 / Published: 27 September 2019
MP2/aug-cc-pVTZ calculations were performed on hydrides, fluorides, and chlorides of 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene. The theoretical analysis of BHB, BFB, and BClB arrangements occurring in these complexes and classified as bifurcated triel bonds was partly based on decomposition of the energy of interaction. The latter was carried out for structures optimized using the DFT method. The complexes analyzed were characterized by a partly covalent character of the links to the hydride and halide anions; these anions strongly influenced the geometry of the complexes. The boron centers’ links for the neutral 1,8-bis(dichloroboryl)naphthalene and 1,2-bis(dichloroboryl)benzene molecules were characterized by approximately trigonal and planar configurations, while for anionic complexes, tetrahedral configurations were observed. The crystal structures of compounds related to species calculated here were found in the Cambridge Structural Database (CSD). View Full-Text
Keywords: bifurcated triel bond; trigonal and tetrahedral configurations; interaction energy bifurcated triel bond; trigonal and tetrahedral configurations; interaction energy
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Grabowski, S.J. Bifurcated Triel Bonds—Hydrides and Halides of 1,2-Bis(Dichloroboryl)Benzene and 1,8-Bis(Dichloroboryl)Naphthalene. Crystals 2019, 9, 503.

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