Prediction of the Condensed Phase Enthalpy of Formation of Nitroaromatic Compounds Using the Estimated Gas Phase Enthalpies of Formation by the PM3 and B3LYP Methods

• Autorzy: Oftadeh M. , Keshavarz M. H. , Khodadadi R.
• Języki publikacji: EN

Abstrakty

EN

A new method is introduced to correlate the condensed phase enthalpies of formation of nitroaromatic compounds with their gas phase enthalpies of formation on the basis of the B3LYP/6-31G* and PM3 methods. For the B3LYP method, the condensed phase enthalpy of formation depends on the number of certain elements, nitro groups and aromatic rings. For the PM3 method the number of N=N or N≡N groups, and the presence or absence of three interconnected rings, in addition to some of the parameters mentioned above, are necessary in order to obtain a reliable correlation. For 72 nitroaromatic compounds, the calculated root mean square (rms) deviations of the condensed phase enthalpies of formation of nitroaromatic compounds using the B3LYP and PM3 methods are 63.63 and 32.17 kJ/mol, respectively. The results predicted on the basis of the PM3 method are compared with the best available experimental data.

Słowa kluczowe

EN

condensed phase enthalpy formation; gas phase enthalpy formation; nitroaromatic compounds; PM3; B3LYP

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2014
• Tom: Vol. 11, no. 1
• Strony: 143--156
• Opis fizyczny: Bibliogr. 20 poz., rys., tab.

Twórcy

autor

Oftadeh M.

• Chemistry Department, Payame Noor University, 19395-4697 Tehran, I. R. Iran

autor

Keshavarz M. H.

• Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr, P.O. Box 83145/115, I. R. Iran

autor

Khodadadi R.

• Chemistry Department, Payame Noor University, 19395-4697 Tehran, I. R. Iran

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