A theoretical study of the relative stability of the isomeric forms of N2O3 |
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| Authors: | Alicia H Jubert Eduardo L Varetti Hugo O Villar Eduardo A Castro |
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| Institution: | (1) Area de Química Inorgánica, Programa QUINOR, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 y 115, 1900 La Plata, R. Argentina;(2) Sección Química Teórica, INIFTA, Sucursal 4, CC 16, 1900 La Plata, R. Argentina |
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| Abstract: | The electronic structure, geometrical parameters and relative stability of the isomeric forms of N2O3 are analysed by means of ab initio calculations. Total energies of the different isomers are given. The energy difference between the most stable conformers of the symmetric N2O3 is 4.31 Kcal mol–1 as provided by 6–31G basis set. The height of the rotational barrier determined by the ab initio technique is 7.12 kcal mol–1.Member of the Carrera del Investigador CICPBA, R. Argentina.Member of the Carrera del Investigador CONICET, R. Argentina.Predoctoral fellow of CONICET, R. Argentina. |
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| Keywords: | N2O3 isomeric forms Ab initio calculations |
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