This paper reports a form-stable molten salt based composite phase change material (CPCM) owning extremely low melting point and large temperature range that can be promising candidate used in middle thermal energy storage fields. The was prepared by so-called cold compress hot sintering approach with eutectic quaternary nitrate of Ca(NO3)2-KNO3-NaNO 3-NaNO 2 as (PCM), MgO structure supporting ...

We present an experimental and computational study of the reaction of aryl substituted benzyl 1-alkynyl sulfides with potassium alkoxide in acetonitrile, which produces 2-aryl 2,3-dihydrothiophenes in poor to good yields. The cyclization is most efficient with electron withdrawing groups on the aromatic ring. Evidence indicates there is rapid exchange of protons and tautomerism of the alkynyl u...

Detailed analysis of Raman and Raman optical activity (ROA) of L-alanine zwitterion (ALAZW) revealed that shapes of the spectral bands are to a large extent determined by the rotation of the NH(3)(+), CO(2)(-), and CH(3) groups. Aqueous solution ALAZW spectra were measured down to 100 cm(-1) and compared to complex simulations based on ab initio (B3LYP/CPCM/6-31++G**) computations of molecular ...

In the current work we have investigated the ability of time-dependent density functional theory (TD-DFT) to predict the absorption spectra of a series of oxazine dyes and the effect of solvent on the accuracy of these predictions. Based on the results of this study, it is clear that for the series of oxazine dyes an accurate prediction of the excitation energy requires the inclusion of solvent...

The Re(I) complexes [Re(HPAN)(CO)(3)Cl], 1, and [Re(2)(PAN)(2)(CO)(6)]·C(6)H(12), 2·C(6)H(12), have been prepared by reacting [Re(CO)(5)Cl] with HPAN. Here (PAN)(-) is the deprotonated form of 1-(2-pyridylazo)-2-naphthol. A subsequent reaction of [Re(HPAN)(CO)(3)(CF(3)SO(3))] with a chelating diphosphine ligand generates [Re(PAN)(CO)(P-P)]·CH(2)Cl(2), 3·CH(2)Cl(2). The structures of the complex...

Gas to aqueous phase standard state (1 atm→1 mol/L; 298.15 K) free energies of solvation (ΔG°solv) were calculated for a range of neutral and ionic inorganic and organic compounds using various levels and combinations of Hartree-Fock and density functional theory (DFT) and composite methods (CBSQ//B3, G4MP2, and G4) with the IEFPCM-UFF, CPCM, and SMD solvation models in Gaussian 09 (G09). For a...

Theoretical calculations indicate that hydroxylamine can exist in both neutral and zwitterionic (ammonia oxide) forms in aqueous solution, the former being 3.5 kcal mol(-1) more stable. In this report, we have studied the reaction mechanism of hydroxylamine with phenyl acetate and analyzed the role of the zwitterionic isomer. We have observed that the main reaction pathway takes place through t...

Radial mesoporous silica (RMS) sphere was tailor-made for further applications in producing shape-stabilized composite phase change materials (ss-CPCMs) through a facile self-assembly process using CTAB as the main template and TEOS as SiO2 precursor. Novel ss-CPCMs composed of polyethylene glycol (PEG) and RMS were prepared through vacuum impregnating method. Various techniques were employed t...

This study focuses on the Baeyer-Villiger reaction of propanone and performic acid, with formic acid as catalyst. Continuum solvation methods (EIF-PCM and CPCM) and two density functionals (B3LYP and MPWB1K) are used to study solvent effects on two types of reaction mechanisms: concerted non-ionic and stepwise ionic. The ionic mechanism is the one found in most organic chemistry textbooks; it b...

A protein environment can affect the structure and charge distribution of substrate molecules. Here, the structure and partial charges were studied for different phosphorylated amino acid models in varying environments using density functional theory. The three systems investigated, acetyl phosphate, methyl phosphate, and p-tolyl phosphate are representative models for aspartyl phosphate, serin...