The kinetics, energetics, and structure of Cyclolinopeptide A binding with Human Serum Albumin were investigated with surface plasmon resonance and circular dichroism. The complex is formed through slow recognition kinetics that is temperature sensitive in the range of 20°C-37°C. The overall reaction was observed to be endothermic (ΔH = 204 kJ mol(-1)) and entropy driven (ΔS = 746 J mol(-1)K(-1...

We have computationally studied the effects of temperature on the reaction pathway of an electrocyclic ring-closure reaction on the Au(111) surface, particularly focusing on thermodynamic aspects of the reaction. The electrocyclic ring-closure is accompanied by a series of dehydrogenation steps, and while it is found that temperature, in terms of vibrational entropy and enthalpy, has a reducing...

The kinetic theory for a fluid of hard spheres which undergo endothermic and/or exothermic reactions with mass transfer is developed. The exact balance equations for concentration, density, velocity, and temperature are derived. The Enskog approximation is discussed and used as the basis for the derivation, via the Chapman-Enskog procedure, of the Navier-Stokes reaction equations under various ...

The as-grown CNTs and graphitized CNTs were used as adsorbents to remove 1,2-dichlorobenzene from water. The experiments demonstrate that it takes only 40 min for CNTs to attain equilibrium and the adsorption capacity of asgrown and graphitized CNTs is 30.8 and 28.7 mg/g, respectively, from a 20 mg/l solution. CNTs can be used as adsorbents in a wide pH range of 3–10. Thermodynamic calculations...

Using standard thermodynamic data it is shown that the oxidation of glucose by nitrogen to give carbon dioxide and ammonia is an overall reaction that involves a substantial evolution of heat and decrease in free energy. This is not in accordance with literature statements that biological nitrogen fixation is endothermic. In the concluding section a Frost diagram is used to survey the thermodyn...

Recent theoretical work in single-bubble sonoluminescence has suggested that water vapor in the collapsing bubble leads to energy-consuming chemical reactions, restricting the peak temperatures to values for which hardly any light emission could occur. Analyzing the reaction thermodynamics within the dense, collapsed bubble, we demonstrate that the excluded volume of the nonideal gas results in...

Microcalorimetric titrations of bullfrog (Rana catesbeiana) skeletal troponin C with Ca2+ were carried out in the absence of Mg2+ at 25 degrees C and at pH 7.0. The observed enthalpy titration curve was divided into three stages. The first stage of the titration (up to 2 mol of Ca2+/mol of protein) was characterized as an extremely exothermic process (delta H = -52 kJ/mol of site), the second o...

DFT calculated barriers for C-H activation of 1,4-cyclohexadiene by nonheme iron(IV)-oxo and iron(III)-superoxo species show that the experimental trends can be explained if the spin inversion probability of the TMC iron(IV)-oxo is assumed to be poor. Also, the TMC iron(III)-superoxo reaction proceeds with an endothermic O(2)-binding energy followed by an intrinsically reactive quintet state.

Density functional theory calculations have been used to explore the potential of Fe-based complexes with an N-heterocyclic carbene ligand, as olefin metathesis catalysts. Apart from a less endothermic reaction energy profile, a small reduction in the predicted upper energy barriers (≈ 2 kcal mol(-1)) is calculated in the Fe catalyzed profile with respect to the Ru catalysed profile. Overall, t...

It has been suggested that the slightly endothermic reaction between H and DCN to produce HCN and D serves to deplete DCN in hot core regions of giant molecular clouds. We have calculated the rate of this reaction for a range of temperatures up to 500 K with a combination of ab initio quantum chemical and dynamical techniques. We find that the reaction has two potential barriers lying between t...