Photoregulative Phase Change Biomaterials Showing Thermodynamic and Mechanical Stabilities

Azobenzenes are great photochromic molecules for switching the physical properties of various materials via trans-cis isomerization. However, the UV light resulted cis-azobenzene is metastable and thermodynamically gets back to trans-azobenzene...

Spin Crossover Metal-Organic Frameworks with Inserted Photoactive Guests: On the Quest to Control the Spin State by Photoisomerization

Three Hofmann-like metal-organic frameworks {Fe(bpac)[Pt(CN)4]}·G (bpac=1,2-bis(4-pyridyl)acetylene) were synthesized with photoisomerizable guest molecules (G = trans-azobenzene, trans-stilbene or cis-stilbene) and were characterized by elemental analysis, thermogravimetry and powder X-ray diffraction. The...

Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions

The presence of only one interacting azobenzene is not sufficient to lead to a global conformational change from B- to A-DNA.

Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations

Global nonadiabatic switching on-the-fly trajectory surface hopping simulations at the 5SA-CASSCF(6,6)/6-31G quantum level have been employed to probe the photoisomerization mechanism of trans-azobenzene upon ππ* excitation within four coupled singlet low-lying electronic states (S0, S1, S2, and S3).

Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis–trans azobenzene photoisomerization

Quantum yields simulated by LR-TDDFT and SF-TDDFT methods for azobenzene photoisomerizations.