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Title
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Activation of a carbonyl of H2CO in Diels-Alder reaction by pnicogen bond donor
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Type
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Presentation
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Keywords
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Activation, H2CO , Diels-Alder reaction , pnicogen bond donor
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Abstract
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Abstract - Density functional theory calculations have been used to study whether the AsS2Br or PS2Br as pnicogen-bond donors are capable of activating a neutral organic substrate. Therefore, the effect of AsS2Br or PS2Br on the Diels-Alder (DA) cycloaddition reaction between the H2CO and cis-1,3−butadiene have been investigated. The effect of AsS2Br or PS2Br on the DA reaction via interaction between As or P atoms with O atom of H2CO have been also studied. The relative Gibbs free energies for the reaction between the H2CO and butadiene molecules in the presence and absence of AsS2Br or PS2Br were calculated. The results showed that the AsS2Br decrease the activation energies of DA reaction studied here by 12.99 kcal/mol. The activation strain model (ASM) was used to more analyze the influence of the AsS2Br and PS2Br on the studied reaction.
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Researchers
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Fereshteh Yaghoobi (First Researcher)
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