A kinetic and mechanistic investigation of the catalyzed alcoholysis of isocyanates was undertaken. Both experimental and theoretical results showed that the alcoholysis should be understood by a multimolecular intervention of the alcohols. The alcoholysis of isocyanate was examined experimentally for 2-propanol and cyclohexanol in low and high concentrations. It is suggested that either two or...

To understand the importance of the organic material of type donor-π-acceptor dyes (D-π-A), used for dyesensitized solar cells (DSSCs), we present in this paper the result of six compounds based on thienopyrazine (D1-D6) studied by density functional theory (DFT) and time dependent DFT (TD-DFT) approaches to shed light on how the π-conjugation order influence the performance of the dyes. The el...

The acid-catalyzed hydrolysis of linear esters and lactones was studied using a hybrid supermolecule-polarizable continuum model (PCM) approach including up to six water molecules. The compounds studied included two linear esters, four β-lactones, two γ-lactones, and one δ-lactone: ethyl acetate, methyl formate, β-propiolactone, β-butyrolactone, β-isovalerolactone, diketene (4-methyleneoxetan-2...

Structural features of small amino acid sequences are known to determine the dynamic properties and functional specificity of proteins and polypeptides. In this study, the effects of solvation and identity of the varying C-terminal residue on the energetics, structural features of the peptide planes, values of the ψ and ф dihedrals, geometry around the α-carbon atoms and theoretically predicted...

Hydroxylamine (NH(2)OH) is an unstable compound at room temperature, and it has been involved in two tragic industrial incidents. Although experimental studies have been carried out to study the thermal stability of hydroxylamine, the detailed decomposition mechanism is still in debate. In this work, several density functional and ab initio methods were used in conjunction with several basis se...

This paper presents the thermal vibration analysis of double-layer graphene sheet embedded in polymer elastic medium, using the plate theory and nonlocal continuum mechanics for small scale effects. The graphene is modeled based on continuum plate theory and the axial stress caused by the thermal effects is also considered. Nonlocal governing equations of motion for this double-layer graphene s...

In their perspective ‘‘Computational studies on organic reactivity in ionic liquids’’ Chiappe and Pomelli have written a short paragraph excluding COSMO-RS as a potential method for estimating reaction thermodynamics in ionic liquids. They write: ‘‘COSMO-RS, a model based on a simplified version of the polarizable continuummodel, which is strongly parameterized, has been used to estimate the th...

Dye sensitized solar cells (DSSCs) are currently attracting widespread academic and commercial interest for the conversion of sunlight into electricity because of their low cost and high DSSCs are similar to natural photosynthesis in the initial processes involving in light-harvesting and charge separation. To gain a better understanding of the role of the sensitizer, particularly of its electr...

The solvatochromic, spectral, and geometrical properties of nifenazone (NIF), a pyrazole-nicotinamide drug, were experimentally and computationally investigated in several neat solvents and in hydro-organic binary systems such as water-acetonitrile and water-dioxane systems. The bathochromic spectral shift observed in NIF absorption spectra when reducing the polarity of the solvent was correlat...

The mechanisms of gold(III)-catalyzed synthesis of highly substituted furans via [3,3]-sigmatropic rearrangements and/or [1,2]-acyloxy migration based on propargyl ketones have been investigated using density functional theory calculations at BHandHLYP/6-31G(d,p) (SDD for Au) level of theory. Solvent effects on these reactions were explored using calculations that included a polarizable continu...