Effects of dimethyl sulfoxide on the hydrogen bonding structure and dynamics of aqueous N-methylacetamide solution

Abstract

Effects of dimethyl-sulfoxide (DMSO) on the hydrogen bonding structure and dynamics in aqueous N-methylacetamide (NMA) solution are investigated by classical molecular dynamics simulations. The modifications of structure and interaction between water and NMA in presence of DMSO molecules are calculated by various site-site radial distribution functions and average interaction energies between these species in the solution. It is observed that the aqueous peptide hydrogen bond interaction is relatively stronger with increasing concentration of DMSO, whereas methyl-methyl interaction between NMA and DMSO decreases significantly. The DMSO molecule prefers to interact with amide-hydrogen of NMA even at lower DMSO concentration. The lifetimes and structural-relaxation times of NMA-water, water-water and DMSO-water hydrogen bonds are found to increase with increasing DMSO concentration in the solution. The slower translational and rotational dynamics of NMA is observed in concentrated DMSO solution due to formation of stronger inter-species hydrogen bonds in the solution.

Precursor Engineering for Ambient‐Compatible Antisolvent‐Free Fabrication of High‐Efficiency CsPbI2Br Perovskite Solar Cells

“…The release of DMSO from PbI 2 (DMSO) and PbBr 2 (DMSO) adducts is due to the sequestering of water because water has a stronger binding affinity to DMSO. [ 29–31 ] After releasing the DMSO, the control film first crystallized and then was damaged by the moisture. For the optimized precursor film, the absorption peaks for CO of HCOOCs can be observed.…”

Immobilization of dopamine on the copolymer of N‐vinyl‐2‐pyrrolidone and allyl glycidyl ether and synthesis of new hydrogels

“…The absence of the latter can be associated with the fact that DMSO was used as the solvent, which is known for its ability to form hydrogen bonds with hydroxyl-containing compounds. 30,31 Apparently, the presence of DMSO eliminates the effect of electrophilic assistance from the hydroxyl groups formed during opening of the epoxy cycle as they are hydrogen bonded with the significant excess of DMSO present in the reaction system. The synthesized DNVPAGE with hydrolyzed epoxy groups is capable of crosslinking both under the influence of FeCl 3 and during oxidation in the presence of NaIO 4 .…”

“…However, the kinetic data obtained indicate the validity of Eqn ) in a wide range of conversions, which excludes the auto‐acceleration effect. The absence of the latter can be associated with the fact that DMSO was used as the solvent, which is known for its ability to form hydrogen bonds with hydroxyl‐containing compounds 30,31 . Apparently, the presence of DMSO eliminates the effect of electrophilic assistance from the hydroxyl groups formed during opening of the epoxy cycle as they are hydrogen bonded with the significant excess of DMSO present in the reaction system.…”

Controlling Homogenous Spherulitic Crystallization for High‐Efficiency Planar Perovskite Solar Cells Fabricated under Ambient High‐Humidity Conditions

“…Based on these observations, we propose that water molecules present in the atmosphere sequester the Lewis base DMSO/DMF/NMP from the adduct, which causes heterogeneity during nucleation and crystal growth and eventually leads to anisotropic crystal growth. This mechanism is likely because water has stronger bond affinity to DMF, DMSO, and NMP, respectively, than to itself, resulting in a complex formation . As perovskite structure is held together by weak hydrogen bonding, even weaker bonding is to be expected in the metastable adduct phase, which would make the Lewis bases highly labile to sequestering by water .…”