Two isomeric phosphacarboranes 2,1- and 6,1-PCB8H9, the first representatives of the 10-vertex closo phosphacarborane series

0163353 - UACH-T 20023026 RIV US eng J - Článek v odborném periodiku
Holub, Josef - Bakardjiev, Mario - Štíbr, Bohumil - Hnyk, Drahomír - Tok, O. L. - Wrackmezer, B.
Two isomeric phosphacarboranes 2,1- and 6,1-PCB8H9, the first representatives of the 10-vertex closo phosphacarborane series.
Inorganic Chemistry. Roč. 41, č. 11 (2002), s. 2817-2819. ISSN 0020-1669. E-ISSN 1520-510X
Grant CEP: GA MŠMT LN00A028
Grant ostatní: GA UK(XC) 203/00/B-CH/PřF
Výzkumný záměr: CEZ:AV0Z4032918
Klíčová slova: crystal * structure * phosphaboraness
Kód oboru RIV: CA - Anorganická chemie
Impakt faktor: 2.950, rok: 2002

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.
Trvalý link: http://hdl.handle.net/11104/0001263