206876-81-5

Basic information

• Product Name: (C₆H₅CH₂CNC(CH₃)3)V(C₄₆H₅₈O₄)
• CAS NO: 206876-81-5
• Molecular Weight: 900.171
• Mol File: 206876-81-5.mol

Chemical Properties

• CAS DataBase Reference: (C₆H₅CH₂CNC(CH₃)3)V(C₄₆H₅₈O₄)(CAS DataBase Reference)
• NIST Chemistry Reference: (C₆H₅CH₂CNC(CH₃)3)V(C₄₆H₅₈O₄)(206876-81-5)
• EPA Substance Registry System: (C₆H₅CH₂CNC(CH₃)3)V(C₄₆H₅₈O₄)(206876-81-5)

Safety Data

• Hazardous Substances Data: 206876-81-5(Hazardous Substances Data)

Upstream product

• 206876-76-8 (C₆H₅CH₂)V(C₄₆H₅₈O₄) 
• 119072-55-8 tert-butylisonitrile 

Relevant articles and documents

The chemistry of vanadium-carbon bond functionalities over an oxo-surface defined by the calix[4]arene skeleton: The redox relationship between vanadium(III) and vanadium(IV) assisted by carbon-oxygen bond cleavage

This report deals with the chemistry of V-C functionalities anchored to a quasi-planar O4 matrix represented here by the [p-But-calix[4]-(OMe)2(O)2]2- macrocycle. The starting material [p-But-calix[4]-(OMe)2(O)2V-Cl], 2, has been converted into the corresponding alkyl and aryl derivatives [p-But-Calix[4]-(OMe)2(O)2V-R] (R = Me, 3; R = CH2Ph, 4; R = p-MeC6H4, 5) by conventional procedures. The structure of 5 reveals the self-assembling of the monomeric unit into a columnar arrangement with the p-tolyl substituent functioning as a guest moiety in a neighboring unit. Complexes 3-5 undergo migratory insertion reactions with CO and ButNC to the corresponding η2-acyls [p-But-calix[4]-(OME)2(O)2V(η 2-COR)] (R = Me, 6; R = CH2Ph, 7) and η2-immoacyls [p-But-calix[4]-(OMe)2(O)2V{η 2-C(NBUt)R}] (R = Me, 8; R = CH2Ph, 9; R = p-MeC6H4, 10), the reaction with CO being strongly dependent on the R substituent. The structural model for the hexacoordinate intermediate leading to the inserted product is exemplified by the d2 high-spin [p-But-calix-[4]-(OMe)2(O)2V(Cl)(CNBu t], 11, and proves the presence of four available orbitals at the metal for driving the reactivity in the [p-But-calix[4]-(OMe)2(O)2V] fragment. The bonding mode of the organic functionalities at the metal and the conversion of the alkyl substituent into the η2-acyl have been inspected by extended Hu?ckel calculations. The oxidative demethylation of 3 and 5 by a controlled amount of iodine opened an interesting synthetic route to the corresponding vanadium(IV) organometallic derivatives [p-But-calix[4]-(OMe)-(O)3V-X] (X = Cl, 12; X = p-MeC6H4, 13). A structural report on 2, 5, and 9 is included.