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Two isomeric phosphacarboranes 2,1- and 6,1-PCB8H9, the first representatives of the 10-vertex closo phosphacarborane series
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SYSNO ASEP 0163353 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Ostatní články Title Two isomeric phosphacarboranes 2,1- and 6,1-PCB8H9, the first representatives of the 10-vertex closo phosphacarborane series Author(s) Holub, Josef (UACH-T) SAI, RID, ORCID
Bakardjiev, Mario (UACH-T) SAI, RID
Štíbr, Bohumil (UACH-T) RID, SAI, ORCID
Hnyk, Drahomír (UACH-T) SAI, RID, ORCID
Tok, O. L. (DE)
Wrackmezer, B. (DE)Source Title Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 41, č. 11 (2002), s. 2817-2819Number of pages 3 s. Language eng - English Country US - United States Keywords crystal ; structure ; phosphaboraness Subject RIV CA - Inorganic Chemistry R&D Projects LN00A028 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z4032918 - UACH-T Annotation The reaction between arachno-4-CB8H14 and PCl3 in the presence of PS (PS = proton sponge = 1,8-dimethylamino naphthalene) (dichloromethane, rt, 24 h) produced the neutral phosphacarborane closo-2,1-PCB8H9 (35% yield), while a similar reaction of nido-1-CB8H12 gave the isomeric compound closo-6,1 -PCB8H9 (27% yield). The structures of both compounds were derived on the basis of the combined ab initio/GIAO/NMR (H-1, B-11, C-13) approach. The optimized structures at a correlated level of theory (MP2) with 6-31G* basis set were used as a basis for calculations of the 1113 and C-13 chemical shifts at GIAO-SCF/II and GIAO-MP2/II, the latter showing excellent agreement with experimental data. Workplace Institute of Inorganic Chemistry Contact Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Year of Publishing 2003
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