Two Isomeric Phosphacarboranes 2,1- and 6,1-PCB8H9, the First Representatives of the 10-Vertex closo Phosphacarborane Series
- 7 May 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 41 (11) , 2817-2819
- https://doi.org/10.1021/ic020047g
Abstract
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 (1H, 11B, 13C) 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 11B and 13C chemical shifts at GIAO-SCF/II and GIAO-MP2/II, the latter showing excellent agreement with experimental data.Keywords
This publication has 10 references indexed in Scilit:
- Phosphacarborane Chemistry. Triphosphacarboranesnido4-CH3-7,8,9,10-P3CB7H7andnido-4-CH3-11-Cl-7,8,9,10-P3CB7H6, Analogues of 7,8,9,10-C4B7H11and the First Examples of Boron Clusters Containing Three Phosphorus VertexesInorganic Chemistry, 2001
- Phosphacarborane Chemistry: The 7,8,9,11-, 7,9,8,10- and 7,8,9,10-Isomers ofnido-P2C2B7H9—Diphosphadicarbaborane Analogues of 7,8,9,10-C4B7H11Chemistry – A European Journal, 2001
- Synthetic and Structural Studies of Heteroatom−Polyborane Clusters: Simple, High-Yield Syntheses of nido-11-Vertex Thia- and Phosphaboranes, Thia- and Phosphadicarbaboranes, and the First ThiaphosphaboraneInorganic Chemistry, 1998
- A Return to the Plesek Reaction and Some Useful Variations. Carbon-Substituted Methyl and Phenyl Derivatives of 5,6-Dicarba-nido-decaborane(12), nido-5,6-C2B8H12Collection of Czechoslovak Chemical Communications, 1997
- Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale FactorsThe Journal of Physical Chemistry, 1996
- Synthesis of some 10-, 11-, and 12-atom phosphaboranes. Crystal structure of 2-(trimethylamine)-1-PB11H10Inorganic Chemistry, 1993
- Synthesis of polyhedral phosphaboranes: crystal structure of 6-(C2H5)3N.cntdot.2-PB9H8Inorganic Chemistry, 1989
- Identification of the endo,exo isomer of 6,9-(PMe2Ph)2-arachno-B10H12 by nuclear magnetic resonance spectroscopyJ. Chem. Soc., Dalton Trans., 1987
- Gas-phase heteroaromatic substitutions. 5. Gas-phase protonation of five-membered heteroaromatic rings by hydro-t-helium(1+)-3He (3HeT+) ions. A model reaction for a theoretical approach to heteroaromatic reactivityJournal of the American Chemical Society, 1984
- Monocarbon carboranes. III. Polyhedral phosphacarbadodeborane(11) derivatives and related 11-atom cage fragmentsInorganic Chemistry, 1969