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Volumn 5, Issue , 1996, Pages 1021-1026

Density functional theory study of ethene and acetylene addition to oxazole and protonated oxazole

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EID: 0042935622     PISSN: 03009580     EISSN: None     Source Type: Journal    
DOI: 10.1039/p29960001021     Document Type: Article
Times cited : (46)

References (74)
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    • It is broadly accepted that the transition-state structure must have only one imaginary frequency. That has become the major criteria for providing the transition-state structure. For a perspective of the transition-state theory see W. J. Albery, Adv. Phys. Org. Chem., 1993, 28, 139;
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    • Albery, W.J.1
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    • For an excellent discussion about direct observation of the transition state see: J. C. Polanyi and A. H. Zewail, Acc. Chem. Res., 1995, 28, 119.
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    • ed. A. P. Marchand and R. E. Lehr, Academic Press, New York
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    • For DFT calculation of geometric parameters and dissociation energy of (Z)-NO dimer see B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 1995, 54, 161.
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    • Jursic, B.S.1
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    • in the press
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    • A useful postulate for qualitative estimation of the reaction barrier is known as Hammond's postulate. For very exothermic reactions the transition-state structure is much closer in energy to the reactants than to the products. If two transition structures are compared for the same reaction, the one that is similar in geometry to the reactants should have lower activation barriers. For further explanation see G. S. Hammond, J. Am. Chem. Soc., 1955, 77, 344.
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    • Hammond, G.S.1
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    • For analytical functions that describe the reaction coordinates and reproduce the Hammond behaviour see W. J. Le Noble, A. R. Miller and S. D. Hamann, J. Org. Chem., 1977, 42, 338;
    • (1977) J. Org. Chem. , vol.42 , pp. 338
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.