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Application of Quantum Chemistry in Synthesis of CLT Acid(Ⅰ) Reaction Position Selectivity(PDF)


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Application of Quantum Chemistry in Synthesis of CLT Acid(Ⅰ) Reaction Position Selectivity
Wang Zunyao Xi Yuye Xiao Jijun Zhai Yufeng
School of Chemical Engineering, NUST, Nanjing 210094
pigment medium quantum mechanics calculat ion molecular o rbital theory CLT acid po sit ion select ivity
Molecular g eomet ries and elect ronic st ructur es of each r eactant in the new and co nventio nal synthesis methods o f CLT acid have been calculated by AM1 MO metho d. According to the calculatio n results, the paper has found that the posit ion selectiv ity of each react ion ( such as sulfonat ion, chlo ratio n, bromatio n, aminat ion and nit ratio n) may be w ell ex plained by the f ront ier orbital theory . It is also concluded that the chlor o-in o-chloro toluene ow ns st rong er location ability than methyl gro up w hen bromatio n occur s, w hich is consistent w ith experimental fact s but canpt be explained by classical org anic elect ronic theory


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Last Update: 2013-04-11