The intermolecular interactions responsible for the microsolvation of highly flexible trimethylene oxide (TMO) and sulfide (TMS) rings with one two water (w) molecules were investigated using rotational spectroscopy (8–22 GHz) quantum chemical calculations. observed patterns transitions are consistent most stable geometries TMO–w, TMO–(w)2, TMS–w complexes at B2PLYP-D3(BJ)/aug-cc-pVTZ level con...

Hydrated molecular anions are present in the atmosphere. Revealing structure of microsolvation is key to understanding their chemical properties. The infrared spectra CO3•−(H2O)1,2 and CO4•−(H2O)1,2 were measured via multiple photon dissociation spectroscopy both warm cold environments. Redshifted from free O–H stretch frequency, broad, structured observed stretching region for all cluster ions...

The electrostatically embedded many-body expansion (EE-MB), at both the second and third order, that is, the electrostatically embedded pairwise additive (EE-PA) approximation and the electrostatically embedded three-body (EE-3B) approximation, are tested for mixed ammonia-water clusters. We examine tetramers, pentamers, and hexamers for three different density functionals and two levels of wav...

The development of new drugs requires extensive analysis of their physiochemical properties. Chemical analysis will include an accurate definition of the mass and structure of the target compound. It also necessitates considerable effort to determine the solubility of a given drug candidate, along with a robust assessment of how it will behave in a variety of biological environments. Of critica...

Electron capture by both bare and microsolvated small peptide dications was investigated by colliding these ions with sodium vapor in an accelerator mass spectrometer to provide insight into processes that occur on the microsecond time frame. Survival of the intact peptide monocation after electron capture depends strongly on molecular size. For dipeptides, no intact reduced species were observ...

Abstract The activity of catalysts is mainly dictated by the adsorption strength reaction intermediates at their surfaces. For electrocatalysts in solution, not only determined intrinsic properties and reactants, but also solvation energy intermediates, which difficult to capture with theoretical methods. Here, we report impact different explicit approaches estimating stability oxygenates on (1...

Systematic studies of microsolvation in the gas phase have enriched our knowledge of solvent effects. Here, the dynamics of a prototype SN2 reaction of a hydrated fluoride ion with methyl iodide is uncovered employing direct dynamics simulations that show strikingly distinct features from those determined for an unsolvated system. An indirect scattering is found to prevail, which occurs dominan...