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Abstract
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In this work, the halogen bonding between carbonyl (CO) group of H2CO with F2, I2 and IF molecules has been investigated theoretically. The aim of this study is to examine the influence of dihalogens as a catalyst on the activation of the H2CO carbonyl group as a neutral organic substrate through halogen bonding. Halogen bonding is a noncovalent interaction between halogen atom and a Lewis base [1], which plays a significant role in various areas of chemistry [2]. Therefore, using Diels-Alder [3] reaction as benchmark, the effect of halogen bonding on activation energy of this reaction has been studied (Scheme). The values of interaction energies between CO group of H2CO with F2, I2 and IF molecules were calculated. Also, the activation strain model (ASM) [4] were used to analyze the effect of halogen bonding on activation energy of Deils-Alder reaction in Ts state. Calculations showed that dihalogens decrease the activation energies of D-A reaction via halogen bonding interactions. Also, calculations showed that the largest effect on activation energies of the reaction belongs to the IF molecule.
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