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چکیده
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Density functional theory (DFT) at the M062X/TZVP level of theory using the Gaussian 09 package [1,2] have been used to examine the chemical reactivity of CH2(NO)2 in the presence of PO3H. The CH2(NO)2 can be act as an active methylene compound in Knoevenagel condensation reactions. The Knoevenagel reaction is a powerful condensation reaction between activated methylene carbon and carbonyl, which has proven to be a powerful tool for carbon-carbon double bond formation [3]. Therefore, in the first stage, different bonding interactions between CH2(NO)2 and PO3H, were investigated. The chemical reactivity can be obtained in terms of local nucleophilicity (N) through Fukui function reactivity index analysis [4]. The values of the local nucleophilicity index are calculated for all compounds of [CH2(CN)2…PO3H]. The results show that existence of PO3H has an enhancing effect on the nucleophilicity and also reactivity of CH2(NO)2. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, namely, chemical potential (μ), hardness (η) and softness (S) have been calculated.
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