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. 2020 Jul 15;25(14):3232. doi: 10.3390/molecules25143232

Table 1.

Chemical structures of ammonia (1), benzene (2), six-membered nitrogen heterocycles (3–14), and five-membered nitrogen heterocycles (15–22). The isosurfaces (0.05) of the lowest σ MO containing nitrogen lone pair electrons (MOmin-σ(LP)) and the lowest π MO (MOmin-π) are presented for each of the 22 compounds.

Label 1 2 3 4 5 6
Structure NH3 graphic file with name molecules-25-03232-i001.jpg graphic file with name molecules-25-03232-i002.jpg graphic file with name molecules-25-03232-i003.jpg graphic file with name molecules-25-03232-i004.jpg graphic file with name molecules-25-03232-i005.jpg
MOmin-σ(LP) graphic file with name molecules-25-03232-i006.jpg - graphic file with name molecules-25-03232-i007.jpg graphic file with name molecules-25-03232-i008.jpg graphic file with name molecules-25-03232-i009.jpg graphic file with name molecules-25-03232-i010.jpg
MOmin-π - graphic file with name molecules-25-03232-i011.jpg graphic file with name molecules-25-03232-i012.jpg graphic file with name molecules-25-03232-i013.jpg graphic file with name molecules-25-03232-i014.jpg graphic file with name molecules-25-03232-i015.jpg
Label 7 8 9 10 11 12
Structure graphic file with name molecules-25-03232-i016.jpg graphic file with name molecules-25-03232-i017.jpg graphic file with name molecules-25-03232-i018.jpg graphic file with name molecules-25-03232-i019.jpg graphic file with name molecules-25-03232-i020.jpg graphic file with name molecules-25-03232-i021.jpg
MOmin-σ(LP) graphic file with name molecules-25-03232-i022.jpg graphic file with name molecules-25-03232-i023.jpg graphic file with name molecules-25-03232-i024.jpg graphic file with name molecules-25-03232-i025.jpg graphic file with name molecules-25-03232-i026.jpg graphic file with name molecules-25-03232-i027.jpg
MOmin-π graphic file with name molecules-25-03232-i028.jpg graphic file with name molecules-25-03232-i029.jpg graphic file with name molecules-25-03232-i030.jpg graphic file with name molecules-25-03232-i031.jpg graphic file with name molecules-25-03232-i032.jpg graphic file with name molecules-25-03232-i033.jpg
Label 13 14 15 16 17 18
Structure graphic file with name molecules-25-03232-i034.jpg graphic file with name molecules-25-03232-i035.jpg graphic file with name molecules-25-03232-i036.jpg graphic file with name molecules-25-03232-i037.jpg graphic file with name molecules-25-03232-i038.jpg graphic file with name molecules-25-03232-i039.jpg
MOmin-σ(LP) graphic file with name molecules-25-03232-i040.jpg graphic file with name molecules-25-03232-i041.jpg - graphic file with name molecules-25-03232-i042.jpg graphic file with name molecules-25-03232-i043.jpg graphic file with name molecules-25-03232-i044.jpg
MOmin-π graphic file with name molecules-25-03232-i045.jpg graphic file with name molecules-25-03232-i046.jpg graphic file with name molecules-25-03232-i047.jpg graphic file with name molecules-25-03232-i048.jpg graphic file with name molecules-25-03232-i049.jpg graphic file with name molecules-25-03232-i050.jpg
Label 19 20 21 22
Structure graphic file with name molecules-25-03232-i051.jpg graphic file with name molecules-25-03232-i052.jpg graphic file with name molecules-25-03232-i053.jpg graphic file with name molecules-25-03232-i054.jpg
MOmin-σ(LP) graphic file with name molecules-25-03232-i055.jpg graphic file with name molecules-25-03232-i056.jpg graphic file with name molecules-25-03232-i057.jpg graphic file with name molecules-25-03232-i058.jpg
MOmin-π graphic file with name molecules-25-03232-i059.jpg graphic file with name molecules-25-03232-i060.jpg graphic file with name molecules-25-03232-i061.jpg graphic file with name molecules-25-03232-i062.jpg