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• W2046569956 abstract "The addition of thiols to (tBuO)3Mo⋮N in toluene leads to the formation of (RS)3Mo⋮N compounds as yellow, air-sensitive compounds, where R = iPr and tBu. The single-crystal structure of (tBuS)3Mo⋮N reveals a weakly associated dimeric structure where two (tBuS)3Mo⋮N units (MoN = 1.61 Å, MoS = 2.31 Å (av)) are linked via thiolate sulfur bridges with long 3.03 Å (av) Mo−S interactions. Density functional theory calculations employing Gaussian 98 B3LYP (LANL2DZ for Mo and 6-31G* for N, O, S, and H) have been carried out for model compounds (HE)3Mo⋮N and (HE)3MoNO, where E = O and S. A comparison of the structure and bonding within the related series (tBuE)3Mo⋮N and (tBuE)3MoNO is made for E = O and S. In the thiolate compounds, the highest energy orbitals are sulfur lone-pair combinations. In the alkoxides, the HOMO is the N 2p lone-pair which has MN σ and MO π* character for the nitride. As a result of greater O pπ to Mo π interactions, the MN π orbitals of the MoN triple bond are destabilized with respect to their thiolate counterpart. For the nitrosyl compounds, the greater O pπ to Mo dπ interaction favors greater back-bonding to the nitrosyl π* orbitals for the alkoxides relative to the thiolates. The results of the calculations are correlated with the observed structural features and spectroscopic properties of the related alkoxide and thiolate compounds." @default.
• W2046569956 created "2016-06-24" @default.
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• W2046569956 date "2002-06-04" @default.
• W2046569956 modified "2023-10-18" @default.
• W2046569956 title "Tristhiolatomolybdenum Nitrides, (RS)₃Mo⋮N Where R = ⁱPr and ^tBu, Preparation, Characterization and Comparisons with Related Trialkoxymolybdenumnitrides" @default.
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• W2046569956 doi "https://doi.org/10.1021/ic020106q" @default.
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