Fundamental principles that determine chemical reactivity and reaction mechanisms are the very foundation of chemistry and many related fields of science. Bimolecular nucleophilic substitutions (SN2) are among the most common and therefore most important reaction types. In this report, we examine the trends in the SN2 reactions with respect to increasing electronegativity of the reaction center...

The therrmodynamic parameters and equilibrium constant of displacement of dimethy sulfide by 3-carboaldehyde pyridine as N-donor ligand in cis-[Pt(4-MeC6H4)2(SMe2)2] complex have been measured using UV vis spectroscopy in acetone, dichloromethane and benzene at various temperatures (T=15-20 °C) and compared with previous my reported about similar reaction. ΔHo (KJ.mol-1) of the mentioned reacti...

The astronomical increase in global energy demand makes locating energy sources other than fossil fuels worthwhile. The use of tropical biomass wood waste as a renewable energy source was investigated in this study. The thermal conversion analysis of Albizia gummifera (ayinre) was carried out in a thermobalance reactor via steam gasification under varying temperature (700 to 1000 °C) and steam ...

Recovery of postischemic function may be limited by energy synthesis by mitochondria, energy transfer via the creatine kinase reaction, or energy utilization at myofibrils. To identify the limiting step, we defined the relations among oxygen consumption, creatine kinase reaction velocity and cardiac performance in myocardium reperfused following mild, moderate, and severe ischemia. Isolated iso...

A time-dependent, quantum reaction dynamics approach in full dimensional, six degrees of freedom was carried out to study the energy requirement on reactivity for the HBr + OH reaction with an early, negative energy barrier. The calculation shows both the HBr and OH vibrational excitations enhance the reactivity. However, even this reaction has a negative energy barrier, the calculation shows n...

The Total Collision Energy (TCE) model is used to simulate chemical reactions in the Direct Simulation Monte Carlo method. Colliding particle pairs with total collision energy (translational plus internal energy) greater than an activation energy are accepted for reaction with a probability which depends on the amount of the collision energy in excess of the activation energy. Constants in the ...

Despite its relative simplicity, the role of tunneling in the reaction OH + CO → H + CO(2) has eluded the quantitative predictive powers of theoretical reaction dynamics. In this study a one-dimensional effective barrier to the formation of H + CO(2) from the HOCO intermediate is directly extracted from dissociative photodetachment experiments on HOCO and DOCO. Comparison of this barrier to a c...

The mechanism of S+O₄ (D(₂h)) reaction has been investigated at the B3LYP/6-311+G(3df) and CCSD levels on the singlet potential energy surface. One stable complex has been found for the S+O₄ (D(₂h)) reaction, IN1, on the singlet potential energy surface. For the title reaction, we obtained four kinds of products at the B3LYP level, which have enough thermodynamic stability. The results reveal t...

Living systems rely on chains of energy transfer from an energy source to maintain their metabolism. This task requires functionally identified components and organizations. However, propagation of a sustained energy flux through a cascade of reaction cycles has never been reproduced at a steady state in a simple chemical system. By using energy patterning and a diffusing hub reactant, we achie...