The reactivity of endohedral fullerenes. What can be learnt from computational studies?
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A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes.Encapsulation of diatomic molecules in fullerene C60: implications for their main properties.The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes.Highly energetic compositions based on functionalized carbon nanomaterials.Organometallic reactivity: the role of metal-ligand bond energies from a computational perspective.Bingel-Hirsch addition on endohedral metallofullerenes: kinetic versus thermodynamic control.Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity.Structures and nonlinear optical properties of the endohedral metallofullerene-superhalogen compounds Li@C60-BX4 (X = F, Cl, Br).Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster.Evaluation of bonding, electron affinity, and optical properties of M@C28 (M = Zr, Hf, Th, and U): Role of d- and f-orbitals in endohedral fullerenes from relativistic DFT calculations.The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes.Understanding the Reactivity of Ion-Encapsulated Fullerenes.A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst.The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes.On the regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states.Azide addition to Sc2@C66: favorable activity on unsaturated linear triquinanes and dramatic reactivity difference compared with the free C66 cage.Origins of observed reactivity and specificity in the addition of B2Cl4 and analogues to unsaturated compounds.Fullerene C72Cl4: the exception that proves the rule?Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adductsDiels-Alder and Retro-Diels-Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product StabilityMaximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral MetallofullerenesProduct formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bondsThe Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison withD3h-C78and M3N@D3h-C78(M=Sc and Y) ReactivityActivation energies and information entropies of helium penetration through fullerene walls. Insights into the formation of endofullerenes nX@C60/70 (n = 1 and 2) from the information entropy approachPolarizability as a landmark property for fullerene chemistry and materials scienceDynamic motion of an Lu pair inside a C76(Td) cage
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P2860
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
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2010 nî lūn-bûn
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2010 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
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2010 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2010年の論文
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2010年論文
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2010年論文
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2010年論文
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2010年論文
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2010年論文
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2010年论文
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name
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@ast
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@en
type
label
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@ast
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@en
prefLabel
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@ast
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@en
P2860
P50
P356
P1476
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
@en
P2860
P304
P356
10.1039/C0CP01594F
P407
P577
2010-11-25T00:00:00Z