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. 2017 Feb 9;22(2):260. doi: 10.3390/molecules22020260

Table 3.

The quantum molecular parameter and spin density distribution for H type radicals generated from indolyl-hydrazinylthiazoles 1–6.

Radical E (kcal/mol) EHOMO (eV) Hradical ELUMO (eV) Hradical Spin Density Map for Hradical Spin Density on C5 for Hradical (eV) * SOMO Orbital for Hradical
1 H −695,328.05 −7.94 3.09 graphic file with name molecules-22-00260-i007.jpg 0.035 graphic file with name molecules-22-00260-i008.jpg
I −695,310.80
2 H −790,033.74 −8.08 2.54 graphic file with name molecules-22-00260-i009.jpg 0.036 graphic file with name molecules-22-00260-i010.jpg
I −790,016.36
3 H −814,214.89 −7.98 2.91 graphic file with name molecules-22-00260-i011.jpg 0.037 graphic file with name molecules-22-00260-i012.jpg
I −814,185.61
4 H −861,114.17 −8.06 2.59 graphic file with name molecules-22-00260-i013.jpg 0.036 graphic file with name molecules-22-00260-i014.jpg
I −861,098.95
5 H −861,108.82 −7.97 2.98 graphic file with name molecules-22-00260-i015.jpg 0.038 graphic file with name molecules-22-00260-i016.jpg
I −861,085.82
6 H −836,749.36 −8.07 2.20 graphic file with name molecules-22-00260-i017.jpg 0.037 graphic file with name molecules-22-00260-i018.jpg
I 836,728.71

* The spin density for radical H on C5atom (indole-C5H=N-NH-thiazole) represent the value at the cursor point and the blue color on the surface indicates maximum electron density on that atoms.