93020869.035

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Abstract


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Present work reports the results of ab initio molecular orbital calculations of spin densities on the stable redical compounds, TTTA (1,3,5-Trithia-2,4,6-triazapentalenyl) and p-NPNN (p-nitrophenylnitronylnitroxide) by GAUSSAN94 and CRYSTAL95. In the isolated TTTA molecule, large spin density is localized on the N atom which is located on the symmetry axis, whereas, the spin density reduces to 1/6 in the crystal. We obtained a similar results for p-NPNN.