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Czasopismo
2009 | 7 | 3 | 439-445
Tytuł artykułu

QSPR study for the prediction of half-wave potentials of benzoxazines by heuristic method and radial basis function neural network

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The half-wave potential (E1/2) is an important electrochemical property of organic compounds. In this work, a quantitative structure-property relationship (QSPR) analysis has been conducted on the half-wave reduction potential (E1/2) of 40 substituted benzoxazines by means of both a heuristic method (HM) and a non-linear radial basis function neural network (RBFNN) modeling method. The statistical parameters provided by the HM model (R2 =0.946; F=152.576; RMSCV=0.0141) and the RBFNN model (R2=0.982; F=1034.171 and RMS =0.0209) indicated satisfactory stability and predictive ability. The obtained models showed that benzoxazines with larger Min valency of a S atom (MVSA), lower Relative number of H atom (RNHA) and Min n-n repulsion for a C-H bond (MnnRCHB) and Minimal Electrophilic Reactivity Index for a C atom (MERICA) can be more easily reduced. This QSPR approach can contribute to a better understanding of structural factors of the organic compounds that contribute to the E1/2, and can be useful in predicting the E1/2 of other compounds. [...]
Wydawca

Czasopismo
Rocznik
Tom
7
Numer
3
Strony
439-445
Opis fizyczny
Daty
wydano
2009-09-01
online
2009-06-21
Twórcy
autor
  • Department of Applied Chemistry, Yantai University, Yantai, 264005, P. R. China, liuht@lzu.edu.cn
autor
  • Department of Applied Chemistry, Yantai University, Yantai, 264005, P. R. China
autor
  • Department of Applied Chemistry, Yantai University, Yantai, 264005, P. R. China
autor
  • Department of Applied Chemistry, Yantai University, Yantai, 264005, P. R. China
autor
  • Yantai Inspection and Quarantine Bureau, Yantai, 264000, P. R. China
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
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