Photoelectron spectroscopy and ab initio calculations employing a nonequilibrium polarizable continuum model were employed for determining the vertical ionization potential of aqueous protonated imidazole. The experimental value of 8.96 eV is in in excellent agreement with calculations, which also perform quantitatively for ionization of aqueous alkali cations as benchmark species. The present ...

The effects of solvent dielectric response on the isotropic hyperfine coupling constants of the 1,4-benzoquinone, 1,4-naphthoquinone and 9,10-anthraquinone anions and 1,4-naphthalenediol cation radicals were studied by electron spin resonance (ESR) spectroscopy and by the theoretical density functional method within the polarizable continuum model. Experimental results demonstrate that the isot...

In this work, computer simulation has been carried out, and the molecular parameters of oxygen a superoxide ion have calculated to select most optimal basis set functions for further quantum mechanical calculations that include presence reactive species. For each particle, equilibrium bond lengths averaged polarizabilities in continuous dielectric aqueous medium are obtained with Conductor-like...

Our computational study presents embedded cluster models of the hydrated electron focusing on its reactivity with the hydrated proton and the nitrous oxide molecule leading to formation of a hydrogen atom in the former case and a nitrogen molecule plus hydroxyl radical and hydroxide anion in the latter case. We show using ab initio calculations combined with the nudged elastic band method for d...

An electronically polarizable model, based on the AMBER nonpolarizable model, has been developed for the ionic liquid (IL) 1-ethyl-3-methyl-imidazolium nitrate (EMIM(+)/NO(3)(-)). Molecular dynamics simulation studies were then performed with both the polarizable and nonpolarizable models. These studies suggest EMIM(+) cations have a strong tendency to pack with their neighboring imidazolium ri...

This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with polarizable model, a particular boundary-element approach to problem defined by Poisson or Poisson–Boltzmann equation, but that moniker belies diversity available methods. work reviews current state-of-the art, e...

Numerous molecular processes, such as ion permeation through channel proteins, are governed by relatively small changes in energetics. As a result, theoretical investigations of these processes require accurate numerical methods. In the present paper, we evaluate the accuracy of two approaches to simulating boundary-integral equations for continuum models of the electrostatics of solvation. The...

Molecular simulation of infinitely dilute NaCl aqueous solutions are performed to study the NarCl ion Ž . pairing in a polarizable and a non-polarizable solvent at supercritical conditions. The simple point charge SPC , the Pettitt–Rossky and the Fumi–Tosi models for the water–water, the ion–water, and the ion–ion interactions are used in the determination of the degree of dissociation, its tem...

Antioxidants are compounds which can prevent biological and chemical substances from oxidative damage by reactive oxygen species. Flavonoids are the most important class of polyphenolic compounds that because of their antioxidant characters possess biological activities and pharmacological effects. Chrysin-6-C-fucopyranoside and chrysin-3-malonyl-6-C-fucopyranoside are mono C-glycosyl derivativ...