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Lewis Pairs (lewi + pair)

Distribution by Scientific Domains
Chemistry100%

Kinds of Lewis Pairs

  • frustrated Lewi pair
    		•

    Selected Abstracts

    Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation

    CHEMISTRY - A EUROPEAN JOURNAL, Issue 48 2009
    Woo Kim
    Abstract The origin of the stability of a frustrated Lewis pair (FLP) tBu3P:B(C6F5)3 is investigated computationally to demonstrate the importance of the dispersion interaction. To this end, the interaction between alkyl-substituted phosphines (Me3P and tBu3P) and hexafluorobenzene (C6F6) is first investigated. Driven by the lone-pair to ,-orbital interaction, the binding energy is found to be even larger than usual ,,, interaction energies between small aromatic compounds. This character, which is inherited to fluorophenyl-substituted B(C6F5)3 in the FLP, induces large flexibility in the FLP over the molecular surface of B(C6F5)3. This soft interaction, in turn, causes an entropic stabilization of the FLP formation in comparison with classical Lewis pairs based on close and tight PB dative bonds. It also suggests a diverse nature of the FLP when it is involved in chemical reactions. Even with the cooperative participation of the perfluorophenyl groups, a detailed inspection of the FLP interaction potential energy surface indicates that the boron atom is still the major interaction site for the pair formation. This non-negligible direct PB interaction, which is related also to the soft nature of the borane frontier orbital, is further supported by substantial spatial overlap between the frontier orbitals on the phosphine/borane fragments and their interaction energy estimations. [source]

    Berichtigung: Exploring the Reactivity of Carbon(0)/Borane-Based Frustrated Lewis Pairs

    ANGEWANDTE CHEMIE, Issue 33 2010
    Manuel Alcarazo Dr.
    No abstract is available for this article. [source]

    Exploring the Reactivity of Carbon(0)/Borane-Based Frustrated Lewis Pairs,

    ANGEWANDTE CHEMIE, Issue 33 2010
    Manuel Alcarazo Dr.
    Doppelt frustriert: Die ungewöhnliche elektronische Verteilung um das zentrale Kohlenstoff(0)-Atom in Carbodiphosphoranen macht dieses Zentrum so basisch, dass es selbst nach einem ersten Alkylierungsschritt dazu in der Lage ist, als kationische Lewis-Base im Rahmen der Chemie frustrierter Lewis-Paare zu wirken. [source]

    Dispersion-Oriented Soft Interaction in a Frustrated Lewis Pair and the Entropic Encouragement Effect in its Formation

    CHEMISTRY - A EUROPEAN JOURNAL, Issue 48 2009
    Woo Kim
    Abstract The origin of the stability of a frustrated Lewis pair (FLP) tBu3P:B(C6F5)3 is investigated computationally to demonstrate the importance of the dispersion interaction. To this end, the interaction between alkyl-substituted phosphines (Me3P and tBu3P) and hexafluorobenzene (C6F6) is first investigated. Driven by the lone-pair to ,-orbital interaction, the binding energy is found to be even larger than usual ,,, interaction energies between small aromatic compounds. This character, which is inherited to fluorophenyl-substituted B(C6F5)3 in the FLP, induces large flexibility in the FLP over the molecular surface of B(C6F5)3. This soft interaction, in turn, causes an entropic stabilization of the FLP formation in comparison with classical Lewis pairs based on close and tight PB dative bonds. It also suggests a diverse nature of the FLP when it is involved in chemical reactions. Even with the cooperative participation of the perfluorophenyl groups, a detailed inspection of the FLP interaction potential energy surface indicates that the boron atom is still the major interaction site for the pair formation. This non-negligible direct PB interaction, which is related also to the soft nature of the borane frontier orbital, is further supported by substantial spatial overlap between the frontier orbitals on the phosphine/borane fragments and their interaction energy estimations. [source]