In an article, published in an article, once mentioned the application of 13991-08-7, Name is 1,2-Bis(diphenylphosphino)benzene,molecular formula is C30H24P2, is a conventional compound. this article was the specific content is as follows.Product Details of 13991-08-7
The reaction mechanisms of Rh-catalyzed regioselective hydrothiolation of the allyl amine employing four bidentate phosphine ligands are investigated with DFT calculations. The free energy profiles of anti-Markovnikov and Markovnikov pathways arising from different alkene insertion types are computed to elucidate the ligand-controlled regioselectivity. For 1,2-bis(diphenylphosphino)benzene (dppbz) and 1,3-bis(diphenylphosphino)propane (dppp) ligands with small nature bite angle (betan ? 86), the anti-Markovnikov pathway that features the 1,2-alkene insertion into Rh-H bond is favored by 2 ? 4 kcal/mol in barriers of elementary steps. While for 1,4-bis(diphenylphosphino)butane (dppb) and bis(2-diphenylphosphinophenyl)ether (DPEphos) ligands with large nature bite angle (betan ? 99), the Markovnikov pathway with 1,2-alkene insertion into Rh-S bond is preferential by 2 ? 7 kcal/mol in barriers. The P-Rh-P bite angle is a reliable predictor and regulator of the regioselectivity of reaction as evidenced by good correlations between reaction barrier and P-Rh-P bite angle. Smaller P-Rh-P bite angle in TSs is generally found for small nature bite angle ligand dppbz and dppp in preferential anti-Markovnikov pathway, while TSs with larger P-Rh-P bite angle are favored by large nature bite angle ligand DPEphos and dppb. Larger difference in P-Rh-P bite angles of TSs between Markovnikov and anti-Markovnikov pathway generally leads to the greater disparity in barrier heights of two pathways, and hence greater regiodivergency of reaction.
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Reference：
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate