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• W2020134654 abstract "The reaction between nido-B10H14 and PCl3 in the presence of proton sponge (PS = 1,8-bis(dimethylamino)naphthalene) in CH2Cl2 yielded a mixture of icosahedral diphosphaboranes from which 1,2-closo-P2B10H10 (1a) and its mono- and di-chloro derivatives 3-Cl-1,2-closo-P2B10H9 (2a), 4-Cl-1,2-closo-P2B10H9 (2b), 3,6-Cl2-1,2-closo-P2B10H8 (3a), and 3,4-Cl2-1,2-closo-P2B10H8 (3b) were isolated together with 4-Cl(CH2)4O-1,2-closo-P2B10H104via preparative HPLC. Individual compounds were characterized by NMR (1H, 11B, 31P) spectroscopy and, except for 4, geometry optimised at the (RMP2(fc)) level with a 6-31G* basis set. The optimisation disclosed considerable distortions of the icosahedral cage as documented by the narrowing of the pentagonal B–P–B angles (ca. 93°) and the longer P–P separations (>2.31 Å). In this context, the RMP2(fc)/6-31G* geometries of 1,7-closo-P2B10H10 (1b) and that of the non-isolated 4,5-Cl2-1,2-closo-P2B10H8 isomer (3c) were also derived. The geometries were used as a basis for GIAO-SCF/II calculations of the 11B NMR chemical shifts which were in good agreement with experimental δ (11B) values. Moreover, the molecular structure of 3a was determined by an X-ray diffraction analysis to demonstrate satisfactory agreement with the theoretical geometry." @default.
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• W2020134654 date "2002-07-08" @default.
• W2020134654 modified "2023-10-17" @default.
• W2020134654 title "Phosphaborane chemistry. Syntheses and calculated molecular structures of mono- and di-chloro derivatives of 1,2-diphospha-closo-dodecaborane(10)" @default.
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• W2020134654 doi "https://doi.org/10.1039/b201086k" @default.
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