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Azo-Benzene pi->pi* transition, functional group effect are examined by molecular orbital theory. But MO calculation need so much time and it is hard to evaluate hydrogen bonding effect(2,2' position).

Please copy(select and Ctr C or command C) below structure and calculate CNDO/2 !! Seeing is believing. you can see Azo-Benzene's molecular orbital on your browser.

C 1.031677 1 1.329666 1 0.005295 1

C 1.031677 1 2.749634 1 0.005295 1

C 2.261383 1 3.459641 1 0.005295 1

C 3.491150 1 2.749695 1 0.005295 1

C 3.491150 1 1.329712 1 0.005295 1

C 2.261368 1 0.619705 1 0.005295 1

N -0.144287 1 0.650696 1 -0.005920 1

N 0.144226 1 -0.650711 1 -0.003159 1

C -1.031723 1 -1.329712 1 -0.014374 1

C -1.031723 1 -2.749664 1 -0.014343 1

C -2.261444 1 -3.459641 1 -0.014328 1

C -3.491150 1 -2.749695 1 -0.014328 1

C -3.491196 1 -1.329803 1 -0.014328 1

C -2.261490 1 -0.619797 1 -0.014359 1

H 0.079117 1 3.299606 1 0.014374 1

H 2.261368 1 4.559586 1 0.014374 1

H 4.443726 1 3.299652 1 0.014374 1

H 4.443741 1 0.779800 1 0.014374 1

H 2.261383 1 -0.480255 1 0.014374 1

H -0.079147 1 -3.299637 1 -0.005234 1

H -2.261459 1 -4.559586 1 -0.005203 1

H -4.443726 1 -3.299622 1 -0.005219 1

H -4.443756 1 -0.779816 1 -0.005234 1

H -2.261520 1 0.480164 1 -0.005249 1