Microsolvation of DMSO: Density functional study on the structure and polaraizabilities

Abstract

The structure and stability for the association of water with dimethyl sulfoxide (DMSO) are investigated using the density functional M06-2X level theory. Stable complexes are formed by the formation of hydrogen bonding between water and oxygen atom of DMSO molecule, while the electrostatic force between water and DMSO plays a vital role in deciding the structure. The water-DMSO interactions are stronger than the interwater hydrogen bonds, which can be inferred from the shorter DMSO-water bond distance compared with the waterwater bond distance. The calculated solvent association energy does not saturate, and it remains favorable to attach additional water molecules to the existing water network. The calculated IR spectra shifts supports the formation stronger hydrogen bonding, while the electrostatic potential (ESP) plot supports the existence of weaker electrostatic interaction in the studied clusters. The polarizabilities for the ground state clusters were found to increase monotonically with the cluster size. The presence of additional electrostatic bonding between water and DMSO, devastates the linear hydrogen-bonding network.

Density functional theory study on the dihydrogen bond cooperativity in the growth behavior of dimethyl sulfoxide clusters

“…Recently, Politzer et al, have carried out DFT studies on the DMSO dimer molecules to understand the role of hole bonding in DMSO and its related molecules [21,22]. Recently Venkataramanan studied the nature of interaction between the DMSO and water molecules and observed the existence of cooperativity in intermolecular hydrogen bonding, which has led to the strong complex formation [23,24].…”

Effect of Dimethyl Sulfoxide wet bonding technique on dentin wettability and resin-dentin bond strength; an In vitro study

“…Therefore creating more water stabilized smaller complexes than those of the cyclic pentamer. [11,15] Inside the immediate SB2 group there was a significant difference found between different pretreatments used, the highest values was found in samples treated with DMSO 50% followed by Ethanol , DMSO5% , control and DMSO 0.004% . It is noticed that the higher the concentration of the DMSO, the greater its immediate bond strength increases.…”

Effect of Dimethyl Sulfoxide wet bonding technique on the durability of resin-dentin bond of an etch-and rinse adhesive system under in-vivo simulating conditions

“…Disruption of the hydration shell and changes in water molecules in the highly hydrated collagen molecules and fibrils lead to the DMSO induced collagen dissociation which promote the infiltration of monomer into the etched dentin matrix. 31,37 In addition, both tested techniques enhance dentin wetting. 38,30 When ethanol and DMSO are applied on the etched dentin surface, the contact angle decreases indicating that both of them can improve the wetting of etched dentin.…”