title: Two isomeric phosphacarboranes 2,1- and 6,1-PCB(8)H(9), the first representatives of the 10-vertex closo phosphacarborane Series.
abstract: The reaction between arachno-4-CB(8)H(14) and PCl(3) in the presence of PS (PS = proton sponge = 1,8-dimethylamino naphthalene) (dichloromethane, rt, 24 h) produced the neutral phosphacarborane closo-2,1-PCB(8)H(9) (35% yield), while a similar reaction of nido-1-CB(8)H(12) gave the isomeric compound closo-6,1-PCB(8)H(9) (27% yield). The structures of both compounds were derived on the basis of the combined ab initio/GIAO/NMR ((1)H, (11)B, (13)C) 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 (11)B and (13)C chemical shifts at GIAO-SCF/II and GIAO-MP2/II, the latter showing excellent agreement with experimental data.
authors.affiliation: Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic, 250 68 Rez, The Czech Republic.
authors.forename: Josef
authors.initials: J
authors.lastname: Holub
authors.forename: Mario
authors.initials: M
authors.lastname: Bakardjiev
authors.forename: Bohumil
authors.initials: B
authors.lastname: Stíbr
authors.forename: Drahomír
authors.initials: D
authors.lastname: Hnyk
authors.forename: Oleg L
authors.initials: OL
authors.lastname: Tok
authors.forename: Bernd
authors.initials: B
authors.lastname: Wrackmeyer