• ${\rm X-H}\cdots {\rm C}$ hydrogen bonds in 𝑛-alkane-${\rm HX} ({\rm X} = {\rm F, OH})$ complexes are stronger than ${\rm C-H}· · ·{\rm X}$ hydrogen bonds

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    • Keywords


      Hydrogen bond; AIM Theory; BSSE correction.

    • Abstract


      Computational study of ${\rm X-H}\cdots {\rm C}$ and ${\rm C-H}\cdots{\rm X}$ hydrogen bonds in n-alkane-${\rm HX}$ complexes (${\rm X} = {\rm F,OH}$, alkane=propane, butane, pentane) has been carried out in this work. Ab initio and density functional theories were used for this study. For $n$-alkane-${\rm H}$2${\rm O}$ complexes both ${\rm O} \cdots {\rm H-C}$ and ${\rm O-H}\cdots {\rm C}$ hydrogen bonded complex have been found, while for 𝑛-alkane-${\rm HF}$ complexes, our attempt to optimize ${\rm F}\cdots {\rm H-C}$ ${\rm H}$-bond was not successful. Like most of the hydrogen bonded systems, strong correlation between binding energy and stretching frequency of ${\rm H-F}$ and ${\rm O-H}$ stretching mode was observed. The values of electron density and Laplacian of electron density are within the accepted range for hydrogen bonds. In all these cases, ${\rm X-H}\cdots {\rm C}$ hydrogen bonds are found to be stronger than ${\rm C-H}\cdots {\rm X}$ hydrogen bonds.

    • Author Affiliations


      R Parajuli1 E Arunan2

      1. Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal
      2. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bengaluru 560012, India
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  • Journal of Chemical Sciences | News

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