A Theoretical Study on the C ۲H۲ + NO reaction

Acetylene is a hyd rocarbon an d the simplest alkyne. This colorles s gas is widely used as a fuel and a chemical building block. It is unstable in pure form and thus is usually handled as a soluti on. Like oth er hydrocarbons, alky nes are gen erally hydrophobic but tend to be more reacti ve. As an alkyne, acet ylene is unsaturated because its tw o carbon atoms are b onded together in a triple bond. Ace tylene is a linear symm etrical molecule, the triple bond is very strong with a bon d strength of ۸۳۹ kJ/m ol. Today a cetylene is mainly man ufactured b y the partial combustion of methane or appe ars as a sid e product in the ethylene stream from cracking of hydrocarbons. Re actions of a lkynes with oxidizing agents such as ozone u sually result in cleavage of the triple-bond to give carboxylic acid prod ucts. In gen eral equati on for this kind of transformation, atomic oxyg en is produced. Also, nitrogen oxides (NOx) play an important role in troposphere chemistry because nitrogen oxid es (NOx) are responsible for acid r ain.In this work, we are initiating a systematic study on the reaction of acetylene with nitric oxide based on quantu m theories to obtain th e details of the reactio n mechanis m on the do ublet potential energy surfaces [۱-۳].

Keywords:

Theoretical study , oxidation of acetylene , NO reduction , gas phase reactions