DFT calculations of d⁰ M(NR)(CH^tBu)(X)(Y) (M = Mo, W; R = CPh₃, 2,6-ⁱPr-C₆H₃; X and Y=CH₂^tBu, O^tBu, OSi(O^tBu)₃) olefin metathesis catalysts: structural, spectroscopic and electronic properties

Albert Poater (1, 2) , Xavier Solans-Monfort (1) , Eric Clot (1) , Christophe Copéret (3) , Odile Eisenstein (1)

1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 Institut de Quimica Computacional
3 C2P2 - Laboratoire de Chimie, Catalyse, Polymères et Procédés, R 5265

Domaines: Chimie-Physique [physics.chem-ph]

Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret, Odile Eisenstein. DFT calculations of d⁰ M(NR)(CH^tBu)(X)(Y) (M = Mo, W; R = CPh₃, 2,6-ⁱPr-C₆H₃; X and Y=CH₂^tBu, O^tBu, OSi(O^tBu)₃) olefin metathesis catalysts: structural, spectroscopic and electronic properties. Dalton Transactions, 2006, pp.3077-3087. ⟨10.1039/b604481f⟩. ⟨hal-00362460⟩