대한화학회지 (Journal of the Korean Chemical Society)

  • 제47권2호
  • /
  • Pages.89-95
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  • 2003
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  • 1017-2548(pISSN)
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  • 2234-8530(eISSN)
대한화학회 (Korean Chemical Society)
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Improved Correlation Between Theoretical and Experimental Determination of Heat of Formation of Some Aliphatic Nitro Compounds

  • Pablo Duchowicz (CEQUINOR, Departamento de Quimica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata) ;
  • Eduardo A. Castro (CEQUINOR, Departamento de Quimica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata) ;
  • Pei-Chung Chen (Department of Chemical Engineering, Hsiuping Institute of Technology, Gungye Rd.)
  • 발행 : 2003.04.20
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⟨ 이전 논문 다음 논문 ⟩

초록

본 논문에서는 몇몇 사슬형 니트로 화합물의, 실험적으로 측정된 생성열과 이론적으로 계산된 생성열과의 개선된 상관관계에 대해 보고하였다. 이 방법은 이전에 보고된 이론적인 방법을 따르고 있으며, 적당한 결합 파라메터를 도입하는 것으로 이전의 방법을 개선하였다. 실험적으로 측정된 값 그리고 이전의 이론값과 비교해본 결과 상당히 만족할 만한 결과를 보였다. 추후 적용 가능한 몇가지 점에 대해 지적하였다.

We present improved correlations between theoretical and experimental determination of heat of formation of some aliphatic nitro compounds. The method is based on a previously given theoretical procedure, which is ameliorate through the introduction of suitable bond parameters. The comparison with available experimental data and previous theoretical estimation show a quite satisfactory improvement. Some possible further extensions are pointed out.

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참고문헌

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  2. QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES vol.03, pp.01, 2004, https://doi.org/10.1142/S0219633604000817
  3. Theoretical study of the electronic spectra of azobenzene dyes vol.715, pp.1-3, 2005, https://doi.org/10.1016/j.theochem.2004.10.012
  4. Alternative statistical and theoretical analysis of fluorophilicity vol.125, pp.1, 2004, https://doi.org/10.1016/j.jfluchem.2003.09.003
  5. Heats of sublimation of nitramines based on simple parameters vol.152, pp.3, 2003, https://doi.org/10.1016/j.jhazmat.2007.07.067