A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...

Combustion Thermodynamics ...................................................................................................................... 1 Combustion ............................................................................................................................................... 1 Thermodynamics fundamentals ....................................................................

We have performed a detailed study of the thermodynamics of the titration process in an isothermal titration calorimeter with full cells. We show that the relationship between the enthalpy and the heat measured is better described in terms of the equation Delta H = W(inj) + Q (where W(inj) is the work necessary to carry out the titration) than in terms of DeltaH = Q. Moreover, we show that the ...

The gelation process of mixtures of γ-oryzanol and sitosterol structurants in sunflower oil was studied using light scattering, rheology, and micro-scanning calorimetry (Micro-DSC). The relation between temperature and the critical aggregation concentration (CAC) of tubule formation of γ-oryzanol and sitosterol was determined using these techniques. The temperature dependence of the CAC was use...

The aim of this work was to investigate bovine serum albumin (BSA) and cinnamic acid (CA) interaction at different pHs, by fluorescence spectroscopy. We found that BSA forms complex with CA at pH 3.5, 5.0 and 7.4. The binding constants (Kb) were 4.08 x 10 4 L.mol -1 , 2.44 x 10 4 L.mol -1 and 19.1 x 10 4 L.mol -1 for each cited pH, respectively, stoichiometry (n) was around 1 and the standard G...

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of...

Thermodynamic analysis provides access to the determinants of binding affinity, enthalpy and entropy. In fragment-based drug discovery (FBDD), thermodynamic analysis provides a powerful tool to discriminate fragments based on their potential for successful optimization. The thermodynamic data generated by FBDD studies can in turn be used to better understand the forces that drive biomolecular i...