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

《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

Issue:
1996年02期
Page:
32-35
Research Field:
Publishing date:

Info

Title:
Application of Quantum Chemistry in Synthesis of CLT Acid(Ⅰ) Reaction Position Selectivity
Author(s):
Wang Zunyao Xi Yuye Xiao Jijun Zhai Yufeng
School of Chemical Engineering, NUST, Nanjing 210094
Keywords:
pigment medium quantum mechanics calculat ion molecular o rbital theory CLT acid po sit ion select ivity
PACS:
O641.121
DOI:
-
Abstract:
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

References:

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Memo

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Last Update: 2013-04-11