Two isomeric phosphacarboranes 2,1- and 6,1-PCB(8)H(9), the first representatives of the 10-vertex closo phosphacarborane Series

Josef Holub; Mario Bakardjiev; Bohumil Stíbr; Drahomír Hnyk; Oleg L Tok; Bernd Wrackmeyer

doi:10.1021/ic020047g

Two isomeric phosphacarboranes 2,1- and 6,1-PCB(8)H(9), the first representatives of the 10-vertex closo phosphacarborane Series

Inorg Chem. 2002 Jun 3;41(11):2817-9. doi: 10.1021/ic020047g.

Authors

Josef Holub¹, Mario Bakardjiev, Bohumil Stíbr, Drahomír Hnyk, Oleg L Tok, Bernd Wrackmeyer

Affiliation

¹ Institute of Inorganic Chemistry, Academy of Sciences of the Czech Republic, 250 68 Rez, The Czech Republic.

PMID: 12033886
DOI: 10.1021/ic020047g

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.