Correlation between the standard formation enthalpy and the path index of pyridine-derivatives |
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| Authors: | Li Liang-chao Liao Gui-ying Jiang Sheng-bin Wang Ying-xi Sun Ju-tang |
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| Institution: | (1) Department of Chemistry, Jingzhou Normal College, 434100 Jingzhou, China;(2) Hubei, Research Institute of Chemistry, 430074 Wuhan, China;(3) College of Chemistry, Wuhan University, 430072 Wuhan, China |
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| Abstract: | A formulated as △fH
m
◯
(PPDs,g)=a+ΣbiPi + cifi is put forward for estimating standard formation enthalpies of pyridine-derivatives (PDDs), in which,P
i
is path index andc
i
f
i
is an amended term of interaction between substituent and N atom on pyridine ring. The Calculations based on the model were
carried out for some pyridine-derivatives. The values of standard formation enthalpy calculated are consistent with those
in literature.
Foundation item: Supported by the National Natural Science Foundation of China (29971024)
Biography: LI Liang-chao (1958-), male, Associate professor, Research direction: calculating chemistry. |
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| Keywords: | pyridine-derivatives standard formation enthalpy path index |
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