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

Journal of Chemical Sciences

E Arunan¹  R Parajuli1² 

[1] Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bengaluru 560012, India$$;Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal$$

关键词: Hydrogen bond;    AIM Theory;    BSSE correction.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Computational study of ${m X-H}cdots {m C}$ and ${m C-H}cdots{m X}$ hydrogen bonds in n-alkane-${m HX}$ complexes (${m X} = {m F,OH}$, 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-${m H}$2${m O}$ complexes both ${m O} cdots {m H-C}$ and ${m O-H}cdots {m C}$ hydrogen bonded complex have been found, while for 𝑛-alkane-${m HF}$ complexes, our attempt to optimize ${m F}cdots {m H-C}$ ${m H}$-bond was not successful. Like most of the hydrogen bonded systems, strong correlation between binding energy and stretching frequency of ${m H-F}$ and ${m O-H}$ 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, ${m X-H}cdots {m C}$ hydrogen bonds are found to be stronger than ${m C-H}cdots {m X}$ hydrogen bonds.

【 授权许可】

Unknown