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In the Iron Tricarbonyl Mediated Electrocyclic Ring Opening of 3-Heterocyclobutenes—Does Iron or Heteroatom Decide the Pathway?
Russian Journal of Inorganic Chemistry ( IF 2.1 ) Pub Date : 2020-08-03 , DOI: 10.1134/s0036023620070165
C. Prathipa , L. Akilandeswari

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.


中文翻译:

在三羰基铁的三羰基铁介导的电环开环中,铁或杂原子决定途径吗?

摘要

已经使用DFT研究了杂原子在杂取代环丁烯(HCB)中操纵三羰基铁辅助开环的作用。当X = O,S和Se时,三羰基铁促进环的裂解,而当X = NH,PH时,三羰基铁则延迟。铁三脚架可促进oxa / thia / selena HCB中的Hout到达Hout。通过NLMO研究可以明显看出铁在键断裂中的优势。在aza和phospha类似物中的情况不是很简单,不仅通过增强屏障来破坏铁三脚架的中毒行为,而且还存在催化剂和杂物对之间普遍存在的竞争,以确定扭矩/区域选择性途径。
更新日期:2020-08-03
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