Complete mineralization of hazardous organic compounds to innocuous products can be achieved using supercritical water oxidation (SCWO). At typical SCWO process conditions (500 – 650 °C), free radical chemistry has been shown to be the dominant reaction path. Detailed Chemical Kinetic Mechanisms (DCKM), consisting of elementary free-radical reactions, have been used to model the oxidation of a ...

A mechanistic study of the bimolecular nucleophilic substitution (SN2) reaction for halomethane CH3X (X = Cl, Br, or I) is approached by using symmetry principles and molecular orbital theory. The electrophilicity of the functionalized sp–carbon is attributable to a 2p-orbital-based antibonding MO along the C–X bond. This antibonding MO, upon accepting an electron pair from a nucleophile, gives...

Two pyridylphenols with intramolecular hydrogen bonds between the phenol and pyridine units have been synthesized, characterized crystallographically, and investigated by cyclic voltammetry and UV/Vis spectroscopy. Reductive quenching of the triplet metal-to-ligand charge-transfer excited state of the [Re(CO)3(phen)(py)](+) complex (phen = 1,10-phenanthroline, py = pyridine) by the two pyridylp...

Confinement of molecules in specific small volumes and areas within a cell is likely to be a general strategy that is developed during evolution for regulating the interactions and functions of biomolecules. The cellular plasma membrane, which is the outermost membrane that surrounds the entire cell, was considered to be a continuous two-dimensional liquid, but it is becoming clear that it cons...

This review focuses on the study of the dynamics of isolated molecules and their control using coherent nonlinear spectroscopic methods. Emphasis is placed on topics such as bound-to-free excitation and the study of concerted elimination reactions, free-to-bound excitation and the study of bimolecular reactions, and bound-to-bound excitation and the study of intramolecular rovibrational dynamic...

It is well recognized that quantum mechanical reactive scattering theory provides the most complete description of an elementary bimolecular chemical reaction allowed by the basic laws of nature. Thus ever since the 1960s, when crossed molecular beam experiments opened the door to studying reactions at this most rigorous state-to-state level (la,b), there has been intense interest and effort de...

The activation strain or distortion/interaction model is a tool to analyze activation barriers that determine reaction rates. For bimolecular reactions, the activation energies are the sum of the energies to distort the reactants into geometries they have in transition states plus the interaction energies between the two distorted molecules. The energy required to distort the molecules is calle...

background: urticaria is a skin disease characterized by pruritic edematous lesions also called wheals. although these lesions are self-limited they may result in lowered quality of life index. by far, the most recognized mechanisms that trigger the progression of this condition are hypersensitivity reactions. as an herbal therapy, plantago major has been named in several references of persian ...

To reveal the influence of acid sites with different spatial locations USY zeolite micro-/mesoporous structures and Si/Al ratio, catalytic cracking methylcyclohexane on zeolites is employed to study synergism effects porous (“active region”) in hierarchical zeolites. The results showed that have increased numbers accessibly strong Brønsted greatly enhanced diffusion ability due pore-structure, ...