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CN , CP and NCO radicals and theoretical study of the reactions of CH_2CO

Author: ZhaoLiZuo
Tutor: YuHaiTao
School: Heilongjiang University
Course: Physical and chemical
Keywords: Ketene CN radical NCO radical CP radicals Theoretical calculations Reaction Mechanism Potential energy surface
CLC: O621
Type: Master's thesis
Year: 2008
Downloads: 64
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Abstract


Calculated by CN, NCO, CP radicals and ketene (CH 2 CO) the bimolecular single collision reaction potential energy surface B3LYP and QCISD (T) method , product distribution and reaction mechanism . The results show that the CN radical with CH 2 CO single collision reaction there are three possible reaction channels : First, the C atom of the CN offensive CH 2 CO methylene carbon atoms generated the intermediate NCCH 2 < / sub> CO , then intermediate NCCH 2 < / sub> CO -CO group phase and CC bond cleavage to give the product CH 2 < / sub> CN CO; direct addition of CN and CH 2 CO molecules generated intermediates CH 2 C ( O) CN and then this intermediate by -CN group transfer isomerization intermediates the NCCH 2 < / sub> CO , and then get through the first channel product CH to 2 CN CO ; Third, the CN radical from CH 2 CO in the hydrogen-abstracting hydrogen migration reaction , the potential barrier due to the presence of the reaction of a 15.44 kJ / mol , this channel can be ignored in the overall reaction kinetics . The results show that there are two most likely reaction channel , the the NCO radicals CH 2 CO molecule collision reactions . First, an addition - elimination process , the N atom in an NCO offensive CH 2 CO molecules in the methylene carbon atom to generate intermediate OCNCH 2 CO , and then the intermediates CC bond cleavage , OCNCH 2 CO of product CH 2 NCO CO. Of NCO wins hydrogen atom transfer reaction of hydrogen directly from CH 2 CO . The barrier exists due to this process the reaction of a 36.69 kJ / mol , so this channel in the overall reaction kinetics is a secondary reaction channel . The results showed that the main reaction channel CP radicals with CH 2 CO molecule collision reaction CH 2 CO in CP radicals attack the carbon atoms in the form of no barrier β-C atom intermediates PCCH 2 CO, then intermediate the PCCH 2 CO and in -CO group connected to the main product CH CC bond cleavage 2 CP CO. The mechanism of this reaction product distribution and CN radicals and ketene reaction mechanism and product distribution are very similar . Also described in detail several thermodynamically stable intermediates and to prove two ring tension lower intermediate stability than two additional chain intermediates .

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