Theoretical investigation of molecular interactions in dioxane and water using hydrogen bonding model and density functional method

Abstract

The molecular interactions between water and dioxane are studied using hydrogen bonding model and density functional method. The average number of hydrogen bonds obtained using hydrogen bonding model is maximum at 0.83 mole fraction of water in dioxane. This concentration corresponds to five water molecules and a dioxane molecule in a complex [Mashimo et al., J Chem Phys 1992, 96, 6358; Kanse et al., J Ind Chem Soc 2007, 83, 168]. The values of dielectric constant for the mixture obtained by hydrogen bonding model are in excellent agreement with the experimental values. Density functional theory calculations show that the most stable conformer of dioxane-5H 2 O hydrogen bonded complex has six short hydrogen bonds. Number of hydrogen bonds from density functional calculations and hydrogen bonding model are in excellent agreement at 0.83 mole fraction of water. In this hydrogen bonded complex five water molecules bridging the two oxygen atoms of dioxane molecule and thus is a cyclic structure, which is also in agreement with the experiment.

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.…”

Dielectric relaxation study of aqueous ethylene glycol mono-methyl ether (EGME) with water using time domain reflectometry technique in the frequency range 10MHz to 50GHz

“…The macrostructures of hydrogen bonding liquids are convoluted due to molecular assemblage and infrastructures among hydrogen bonds. 3 The protein is a structure defining hydrogen bonding, a building block of life and also a key element in the formation of DNA. 4 Ethylene glycol monomethyl ether (EGME) is a very interesting solvent under the presence of the ether, alcohol and hydrocarbon chain in the identical molecule, 5,6 which shows the multitasking solvent tract in polar as well as in nonpolar.…”

Theoretical Study on the Intermolecular Interactions of 1,1-Diamino-2,2-Dinitroethylene With Nh3 and H2o

“…These interactions are becoming a hot topic especially in condensed matter physics as well as in biology and chemistry (Kaur and Khanna, 2011;Vaupel et al, 2006;Sponer et al, 2013). Among all the intermolecular interactions, the strongest interaction is hydrogen bonding, and a lot of studies have been performed to characterize the nature of hydrogen bonding using different computational methods (Chaudhari et al, 2011;Otaki and Ando, 2011;Zierkiewicz et al, 2010;Truchon et al, 2010;Czyznikowska et al, 2009;Rybalova and Bagryanskaya, 2009;Wheatley and Lillestolen, 2007).…”