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

• Published in: Journal of chemical sciences (Bangalore, India) Vol. 128; no. 8; pp. 1191 - 1198
• Main Authors: C, AMAR BAHADUR G, PARAJULI, RAJENDRA
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.08.2016
• Subjects: Chemistry; Chemistry and Materials Science; Chemistry/Food Science; AIM theoretical calculation; Carbon bond; hydrogen bond
• ISSN: 0974-3626; 0973-7103
• DOI: 10.1007/s12039-016-1126-9

Computational study of ethanol complexes with H 2 O, H 2 S 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 CH 2 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, C-H⋯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. Graphical Abstract Computational study of ethanol complexes with H 2 O, H 2 S and HF molecules has been carried out using a MP 2 level of theory. Carbon bonding and hydrogen bonding interactions have been analyzed in this study for all the complexes.