Density functional study of hydrogen‐bonded acetonitrile–water complex

Abstract

ABSTRACT:We report the interaction of acetonitrile with one, two, and three water molecules using the Density Functional Theory method and the 6-31ϩG* basis set. Different conformers were studied and the most stable conformer of acetonitrile-(water) n complex has total energies -209.1922504, -285.6224478, and -362.068728 hartrees with one, two, and three water molecules, respectively. The corresponding binding energy for these three structures is 4.52, 8.34, and 22.48 kcal/ mol. The hydrogen-bonding results in blue, blue, and redshift in CϵN stretching mode in acetonitrile with one, two, and three water molecules, respectively, whereas there was a redshift in O-H symmetric stretching mode of water.

Ab initio study of the structural properties of acetonitrile–water mixtures

“…Contrary to the case of AN dimers, the linear structure is more stable due to the stronger hydrogen bond formed. This is in agreement with previous simulation works [32,49].…”

Hydrogen-bonded complexes of acetylene and acetonitrile: A matrix isolation infrared and computational study

“…They found at MP2/6-31+G(d,p) level of theory the p-type complex is slightly lower in ZPE corrected energy by 0.11 kcal/mol, while the r-type complex is of lower energy by 0.09 kcal/mol when MP2/aug-cc-pVDZ level of theory is employed [32]. Mixtures of CH 3 CN and water are popular solvents and has been studied extensively both experimentally and theoretically [33][34][35][36][37][38]. Rutkowski et al studied the formation of 1:1 complexes between acetylene and trimethylamine in liquefied krypton solvent.…”

Cyclic and ladder hydrogen bonded cyanamide oligomers: a density functional theory and many-body analysis approach

“…This approach is now widely used to study hydrogen bonding interaction in hydrogen bonded complexes and oligomers and has already been used earlier for several hydrogen bonded complexes. It includes water and protonated water complexes [4-6, [11][12][13], hydrated amide and aldehyde [7], formaldehyde oligomers [14], amino acid-water complexes [9,[15][16][17], Li(NH 3 ) n clusters, [18], acetonitrile-water complex [19], ethylenediamine-water complex [10], dioxane-water complex [20,21], etc. Through many-body analysis of a complex, we get information not only about nature of interactions between different molecules but also contribution from individual many-body term to the binding energy of a complex.…”