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DFT-Based Study of Physical, Chemical and Electronic Behavior of Liquid Crystals of Azoxybenzene Group: <i>p</i>-azoxyanisole, <i>p</i>-azoxyphenetole, ethyl-<i>p</i>-azoxybenzoate, ethyl-<i>p</i>-azoxycinnamate and <i>n</i>-octyl-<i>p</i>-azoxycinnamate

Online Journal of Chemistry | Vol 1, Issue 1

Table 5. HOMO-LUMO energygap of azoxy-based LC

Compd. NameHOMO-LUMO gap
p-azoxyanisole2.276
p-azoxyphenetole2.273
ethyl-p-azoxybenzoate2.323
ethyl-p-azoxycinnamate1.939
n-octyl-p-azoxycinnamate2.583
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