Theoretical study of energetics and mechanisms of cis-trans interconversion of 1,3-diphenyltriazene

To estimate the solvent effect in the liquid states the PCM method was employed. Both isomers of DPT and all transition state structures reoptimized in water as a polar solvent. All structures stabilized more in water, but order of stability did not change. Optimization of trans dimer supermolecule lead to a bound state with negative binding energy and slightly deformed trans monomer while such calculation for cis conformer was unsuccessful. Electronic transition wavelength (λ) as well as oscillator strength (ƒ) for each conformer calculated.