Conformational analysis and electronic interactions of some 2- [2′-(4′-sustituted-phenylsulfanyl)-acetyl]-5-substituted furans and 2- [2′-(phenylselanyl)-acetyl]-5-methylfuran

J. Valenca,Paulo R. Olivato,Daniel N. S. Rodrigues,Patrick R. Batista,Lucas C. Ducati,Maurizio Dal Colle

Journal of Molecular Structure（2021）

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摘要

•Calculations for 1–7 predict the sc(anti), ac(anti), sc(syn) conformers.•IR spectra of 1–7 in solution indicate at least two conformers.•The sc(anti) conformer is the most stable for compounds 1–6.•The ac(anti) conformer is the most stable for compound 7.•The sc(anti) and sc(syn) conformers displays an intramolecular π stacking interaction.

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关键词

Conformational analysis,Infrared spectroscopy,Theoretical calculations,Solvent effect,2-[2′-(4′-substituted-phenyl-chalcogen)-acetyl]-5-substituted furans

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