Computer aided chemical design: using quantum chemical calculations to predict properties of a series of halochromic guaiazulene derivatives.

There is also a notable trend in the dihedral angles observed for the optimized structures: the structures with a thiophene ring adjacent to the guaiazulene system (i, iv, v, x and xiii) do not exhibit a change in dihedral angle between these systems upon protonation, instead both forms are planar.

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