The role of cation-π interactions in ethylenic complexes: A theoretical NMR study
作者： Ali Ebrahimi , Mostafa Habibi Khorassani , Hamid Reza Masoodi
DOI: 10.1016/J.CPLETT.2010.04.064
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摘要: Abstract The effect of cation–π interactions on some NMR data ethylenic complexes has been investigated by B97-1, PBE1KCIS and MPWKCIS1K methods using 6-311++G(3df,3pd) basis set. Unlike 3 J H – ( cis ) , the chemical shift hydrogen δ trans increases interaction. changes have considered with regard to geometry direct electronic effects. Also, distance dependence parameters studied in these complexes.
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