Abstract
Effect of heteroatoms in manipulating irontricarbonyl assisted ring openings in heterosubstituted cyclobutenes (HCB) has been studied using DFT. Iron tricarbonyl facilitates the ring cleavage when X = O, S and Se but retards when X = NH, PH. Iron tripod promotes the Hin pathway to Hout in the oxa/thia/selena HCBs. The dominance of iron in bond cleavage is evident through the NLMO study. The case is not very simple in the aza and phospha analog, there are not only a poisoning behavior of iron tripod by enhancing the barrier but also competition prevailing between the catalyst and the hetero lone pairs to determine the torque/regio selective pathways.
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