• C₂H₅OH· · ·HX (X=OH, SH, F) interactions: Is there a carbon bond?

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      https://www.ias.ac.in/article/fulltext/jcsc/128/08/1191-1198

    • Keywords

       

      Carbon bond; hydrogen bond; AIM theoretical calculation.

    • Abstract

       

      Computational study of ethanol complexes with H₂O, H₂S and HF molecules has been carried out using a MP2 level of theory. Carbon bonding and hydrogen bonding interactions have been analyzed in this study for all the complexes. The interaction between the carbon atom of CH₂ group of ethanol and electron-rich centre of other molecules such as the O atom of water has been found. In addition to C· · ·X interaction, CH· · ·X interaction has also been observed for all the complexes. Ab initio calculations and Atoms in Molecules (AIM) theoretical calculations confirm this. The hydrogen bonding interactions with the OH group of ethanol have also been analyzed.

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