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The Use of the Parr Function Would Include the Reactivity of the Carbenes with β-himachalene
Authors: Z. Jalil, M. El idrissi, A. Barhoumi, A. Zeroual, M. Mbarki, A. Tounsi
Number of views: 206
Cyclopropanes are molecules of great importance since they are present in several biologically active molecules in addition to being powerful intermediates in the synthesis of complex molecules. During this work, we have étudiéla régio-selectivity of the reactions of cycloaddition [1+2] of the carbènes and ß-himachalènepar the method D.F.T at the level of the base(basis) 6-31 (d), one using a new descriptor of the régio-selectivity it is the function(office) of Parr, we notice according to this study that the attack of a mole of carbènes is preferentially made at the level of the connection C6=C7 of ß-himachalène of in both possibilities of carbènes (nucléophile or électrophile). We also notice that the interaction enters orbital borders of reactives (ß-himachalène-carbènes) is made in a facial way, we also notice that the differences of électrophile Δω (Between carbènes: { CH(CH3), :CCl(Ph), :CH(Ph), :CCl(CH3), :CHF, :CF(Ph), :CF(Cl), :CF2, :C(Ph)2, :CH2, :CHCl, :CCl2, et :C(Br)2} and β-himachalene)varies from 0.162 eV to 3.408 eV; This shows that all reactions studied have a polar character, unlike reactions using alkoxycarbenes and silane-carbene {:ccl(OCH3), CF(OCH3), :C(OCH3)2, :C(OH)2 and:CH(SiH3). } have a non-polar character because Δω is less than 1 (Δω<1).
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