Bond breaking and bond making in a concerted reaction occurs in a single step, w
ID: 555854 • Letter: B
Question
Bond breaking and bond making in a concerted reaction occurs in a single step, which is a very important process in chemical reaction. An example is the reaction of ethyl formate, leading to formic acid and ethylene species. The electronic density surface offers clear evidence of a late transition state, meaning that the CO bond is nearly fully cleaved and the migrating hydrogen is more tightly bound to oxygen (as in the product) than to carbon (as in the reactant). A late transition state is akin to the product than the reactant. Devise a computational reaction scheme that would allow a computational chemist to investigate the mechanism to isolate ethylene and formic acid from ethyl formate molecule via intramolecular transition state mechanism. Use b3lyp method with 6-31G to calculate the reaction of ethyl formate, which may lead to the formation of formic acid and ethylene molecules. From the transition state species generate a molecular electrostatic potential (ESP) map, which may produce the chemical activity of ethyl formate leading to formic acid and ethylene species. Save and email the ESP illustration. a) b) Describe the process, which the hydrogen migration and C-O bond cleavage appear to occur in concert or a redox reaction? The ESP offer clear evidence of a late transition state (TS for an endothermic reaction), meaning that the C-O bond is nearly fully cleaved and the migrating hydrogen is more tightly bound to oxygen (as in the product) than to carbon (as in the reactant). Why is the transition state barrier so important in the formation of the products? c)Explanation / Answer
Answer- I was unable to draw all this out so look into this and you will get the answer hopefully.
https://oraprdnt.uqtr.uquebec.ca/pls/public/docs/GSC418/F64397061_2_29_What_Do_Transition_States_Look_Like.pdf