Dibornacyclopentadienyltrichlorozirconium

[126035-93-6] C21H29Cl3Zr (MW 479.07) InChI = 1S/C21H29.3ClH.Zr/c1-18(2)12-7-9-20(18,5)14-11-15-17(16(12)14)13-8-10-21(15,6)19(13,3)4;;;;/h11-13H,7-10H2,1-6H3;3*1H;/q;;;;+3/p-3/t12-,13-,20+,21+;;;;/m1..../s1 InChIKey = PJLVJEXERBRHFI-UARJBVCHSA-K (chiral Lewis acid for enantioselective CC coupling of pyruvic esters with active arenes1) Physical Data: 1H NMR (CDCl3, 200 MHz): δ 2.73, 3.05 (4,4′-H), 0.8–1.0, 1.8–2.2, 2.68 (5,5′,6,6′-H), 6.11 (8-H), 0.26, 0.92, 0.93, 0.95, 1.19, 1.46 (1,1′,7,7′-CH3). 13C NMR (CDCl3, 50 MHz, 1J(CH) in Hz): δ 11.6, 12.5 (1,1′-CH3), 19.8, 20.6 (double intensity), 29.8 (7,7′-CH3), 25.8 (122) and 00.0 (125; 5,5′), 32.1 (131) and 38.5 (137; 6,6′), 50.5 (149) and 51.6 (147; 4,4′), 55.8 (triple intensity), 68.6 (1,1′,7,7′), 106.4 (173; 8), 144.9, 146.9, 152.7, 159.7, 159.2 (2,2′,3,3′). Solubility: sol dichloromethane. Preparative Method: reaction of dibornacyclopentadienyllithium with ZrCl4 (40% yield).1