By using density functional theory (DFT) in B3LYP/6-311++G(d, p) level of theory and conductor-like polarizable continuum modem (CPCM) we examined solvent effects on energy levels in C 5 H 4 for both singlet and triplet states. For this purpose, different solvents, such as gaseous and aqueous solvents, Diethyl ether, Nitro methane, DMSO, Acetonitrile, Methanol, Ethanol, Acetone, Dichloroethane,...

The properties of the solvent affect the behavior of the solution. We propose a model that accounts for the contribution of the solvent free energy to the free energy of globular proteins in solution. For the case of an attractive square-well potential, we obtain an exact mapping of the phase diagram of this model without solvent to the model that includes the solute-solvent contribution. In pa...

The HPLC system was equipped with a Waters XBridgeTM C18 column (2.1 × 150 mm, 5 μm), and the column temperature was set to 25 °C. The mobile phases for metabolic fingerprinting consisted of 0.1% formic acid in Milli-Q water and 5 mM ammonium acetate in Milli-Q water (solvent A, positive electrospray ionization (ESI+) and negative electrospray ionization (ESI–), respectively), acetonitrile (sol...

A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostati...

Combined ab initio quantum mechanical and molecular mechanical (QM/MM) simulations coupled with the block-localized wave function energy decomposition (BLW-ED) method have been conducted to study the solvation of two prototypical ionic systems, acetate and methylammonium ions in aqueous solution. Calculations reveal that the electronic polarization between the targeted solutes and water is the ...

An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-

BACKGROUND Chrysanthemic acid (CHA) is a major product from the photodecomposition of pyrethrin which is an important class of pesticide compounds.In the following paper, Hybrid density functional theory (DFT) calculations of the potential energy surface (PES) for three possible channels decomposition of chrysanthemic acid (cis-trans isomerization, rearrangement and fragmentation) have been car...

The effect of solvents on photophysical properties namely absorption transition energy, fluorescence transition energy and stoke’s shift of a ketocyanine dye 2,5-di[(E)-1-(4 aminophenyl) methylidine]-1cyclopentanone (2,5-APMC) is analyzed using Lippert-Mataga bulk polarity function, Reichardt’s microscopic solvent polarity parameter and Kamlet’s multiple linear regression approach. The spectral...

Solvent effects on a potential energy surface crossing are investigated by optimizing a conical intersection (CI) in solution. To this end, the analytic energy gradient has been derived and implemented for the collinear spin-flip density functional theory (SFDFT) combined with the effective fragment potential (EFP) solvent model. The new method is applied to the azomethane-water cluster and the...