93020869.035
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Abstract
���q�����������������̕����́A���q�ƌ����̂��ꂼ��ɂ��ĕ��q�O���v�Z���s���A���̃X�s�����x�̕��z��Ԃׂ��B�܂�TTTA(1,3,5-Trithia-2,4,6-triazapentalenyl)���W�J���ɂ��āAGAUSSIAN94�ACRYSTAL95�Ōv�Z�����X�s�����x�́A�Ǘ����q�ł͑Ώ̎���̒��f���q�ɂقƂ�NjǍ݂��Ă��邪�A�����ł͂��̃X�s�����x�̑傫���́A1/6�قǂɌ������邱�Ƃ��킩�����Bp-NPNN�iP-�j�g���t�F�j���j�g���j���j�g���L�V�h�j�ɂ��Ă����l�̌v�Z���s�����̂ŁA���̌��ʂƍ��킹�ĕ���B
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.