Add to ORKGAzobenzenes have been noted for their ability to undergo isomerization between the straight trans isomer and the bent cis isomer with visible light and UV irradiation, respectively. Their photochemically induced isomerization make them highly useful in optical switching devices. Time-dependent density functional theory (TDDFT) can model highly complex molecules like azobenzenes accurately, efficiently, and cost-effectively. In this study, TDDFT was used for the first time to model the absorption spectra of several azobenzene derivatives. The results show a reasonably good association between the theoretical and experimental values for the absorbance spectra of the azobenzenes. The ultimate goal is to use azobenzenes as terminal functional g...
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irr...
Azobenzene-based molecular photoswitches are becoming increasingly important for the development of ...
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irr...
Azobenzenes have a unique ability to undergo reversible isomerization between two geometrical isomer...
2 Azobenzenes have the unique ability to undergo reversible isomerization between two geometrical is...
Simulations based on molecular dynamics coupled to excitation energy calculations were used to gener...
The present contribution constitutes an extensive density functional theory (DFT) investigation of t...
International audienceThe present contribution constitutes an extensive density functional theory (D...
Nickel dithiolene dyes, noted for their intense long-wavelength electronic transitions, have been no...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
We present a detailed comparison of the S0, S1 (n → pi∗) and S2 (pi → pi∗) po-tential energy surface...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
International audienceWe have simulated the optical properties of Aza-Boron-dipyrromethene (Aza-BODI...
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irr...
Azobenzene-based molecular photoswitches are becoming increasingly important for the development of ...
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irr...
Azobenzenes have a unique ability to undergo reversible isomerization between two geometrical isomer...
2 Azobenzenes have the unique ability to undergo reversible isomerization between two geometrical is...
Simulations based on molecular dynamics coupled to excitation energy calculations were used to gener...
The present contribution constitutes an extensive density functional theory (DFT) investigation of t...
International audienceThe present contribution constitutes an extensive density functional theory (D...
Nickel dithiolene dyes, noted for their intense long-wavelength electronic transitions, have been no...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
We present a detailed comparison of the S0, S1 (n → pi∗) and S2 (pi → pi∗) po-tential energy surface...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
International audienceA series of azobenzenes was studied using ab initio and DFT methods to determi...
International audienceWe have simulated the optical properties of Aza-Boron-dipyrromethene (Aza-BODI...
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irr...
Azobenzene-based molecular photoswitches are becoming increasingly important for the development of ...
Photochromic compounds exhibit reversible transition between closed and open isomeric forms upon irr...