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Revista de la Sociedad Química del Perú

Print version ISSN 1810-634X


CALVO, Luis G  and  PUMACHAGUA, Rodolfo. Theoretical evaluation of new derivatives of the tetrahedrane nitratoxycarbon. Rev. Soc. Quím. Perú [online]. 2015, vol.81, n.1, pp.14-23. ISSN 1810-634X.

We calculated the properties of nitratoxycarbon tetrahedrane derivatives using the methods: Hartree-Fock and density functional theory. We assessed structure, the electronic properties and energy profile to show Mulliken population analysis that the increase of nitratoxycarbon groups reduce the burdens of the oxygen’s of the group substituent.

Keywords : Nitratoxycarbon; tetrahedrane; platonic hydrocarbon; B3LYP.

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