Utilization of d0, d1, d2 electron configurations to obtain parameters for transition metals in the molecular mechanics of dioxo- or diimido-tetrahedral complexes (Cr, Mo, Re, Os)

Blaive, B; Legsaï, G.; Lai, Richard

doi:10.1016/0022-2860(95)08894-2

Cited by 9 publications

(2 citation statements)

References 22 publications

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“…Blaine et al applied molecular mechanics to the prediction of geometries MoO 2 (mes) 2 ( 1 ) and several other dioxo- or diimido-tetrahedral transition metal complexes, which exhibit strong valence angle deformations around the metal and for which crystal structures were already known . In this study, missing parameters were designed according to the electron configuration of the metal, thus enabling the prediction of satisfactory geometries.…”

Section: 4 Theoretical Studiesmentioning

confidence: 99%

Mononuclear Organomolybdenum(VI) Dioxo Complexes: Synthesis, Reactivity, and Catalytic Applications

Kühn¹,

Santos²,

Abrantes³

2006

Chem. Rev.

219

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Section: 4 Theoretical Studiesmentioning

confidence: 99%

Mononuclear Organomolybdenum(VI) Dioxo Complexes: Synthesis, Reactivity, and Catalytic Applications

Kühn¹,

Santos²,

Abrantes³

2006

Chem. Rev.

219

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“…In order to prove the stereoselective complexation of Li + with O5 and O6, we investigated the energy difference between the two diastereoisomers 9(R-C7) and 9(S-C7) (scheme 9) using the molecular mechanics software EMO, 14 which uses MM2 parametrization. 15,16 The steric energy was optimized starting from 486 initial conformations, and the resulting steric energy minima for 9(R-C7) and 9(S-C7) were found to be 366.36 kJ and 370.64 kJ, respectively. This small energy difference is too small to be considered significant.…”

Section: Methodsmentioning

confidence: 99%

Influence of the stereochemistry of sugars on the selectivity of formation of carbohydrate-derived cyclopentadienyl and indenyl ligands

Lai¹,

Martin²,

Touret³

2006

Dalton Trans.

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Interaction of lithium cyclopentadienide with a suitable partially protected alpha-D-allofuranose triflate, 4, epimer at C3 of glucose, gives as a major product, besides the expected glucose-cyclopentadiene, 5, a glucose-disubstituted cyclopentadiene, 6. This unprecedented behaviour, which does not occur with alpha-D-glucofuranose and other sugars, is tentatively explained by a complexation of LiCp and the oxygen atoms of the isopropylidene function of one molecule of 4 and one of 5, giving a termolecular structure as the result of a template effect. The results of other experiments, such as the use of MgCp2 in place of LiCp or the complexation of oxygen atoms by lithium triflate, which changed the selectivity of the reaction largely in favour of the monosubstitution product 5, support this hypothesis. When lithium indenide is reacted with 4, glucose-monosubstituted and glucose-disubstituted indenes, 8 and 9, respectively, are formed, and 9 is obtained with almost total diastereoselectivity. This result can also be rationalised by a stereoselective complexation of lithium, as shown by separate experiments and by molecular mechanics calculations. Methyltricarbonyl molybdenum(II) complexes have been synthesised and characterised from glucose-monosubstituted 5 and glucose-disubstituted 6 cyclopentadienes.

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Molecular volumes and densities of liquids and solids by molecular mechanics?estimation and analysis

Piacenza¹,

Legsaï²,

Blaive³

et al. 1996

J. Phys. Org. Chem.

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Utilization of d0, d1, d2 electron configurations to obtain parameters for transition metals in the molecular mechanics of dioxo- or diimido-tetrahedral complexes (Cr, Mo, Re, Os)

Cited by 9 publications

References 22 publications

Mononuclear Organomolybdenum(VI) Dioxo Complexes: Synthesis, Reactivity, and Catalytic Applications

Mononuclear Organomolybdenum(VI) Dioxo Complexes: Synthesis, Reactivity, and Catalytic Applications

Influence of the stereochemistry of sugars on the selectivity of formation of carbohydrate-derived cyclopentadienyl and indenyl ligands

Molecular volumes and densities of liquids and solids by molecular mechanics?estimation and analysis

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