Challenging compounds for calculating molecular second hyperpolarizabilities: the triplet state of the trimethylenemethane diradical and two derivatives

2016 ◽  
Vol 18 (9) ◽  
pp. 6420-6429 ◽  
Author(s):  
Marc de Wergifosse ◽  
Benoît Champagne ◽  
Soichi Ito ◽  
Kotaro Fukuda ◽  
Masayoshi Nakano
Keyword(s):  
Charge Transfer ◽  
Triplet State ◽  
Intramolecular Charge Transfer

Intramolecular charge-transfer increases the requirement on wavefunction-based methods to evaluate γ of trimethylenemethane derivatives whereas DFT/M06-2X performs equally well.

Solvent sensitive intramolecular charge transfer dynamics in the excited states of 4-N,N-dimethylamino-4′-nitrobiphenyl

2016 ◽  
Vol 18 (11) ◽  
pp. 7661-7671 ◽  
Author(s):  
Rajib Ghosh ◽  
Amitabha Nandi ◽  
Dipak K. Palit
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Triplet State ◽  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Intersystem Crossing ◽  
Polar Solvents ◽  
Excited State Dynamics ◽  
Nonpolar Solvents ◽  
Charge Transfer Dynamics

Solvent sensitive excited state dynamics of DNBP is explored. In polar solvents, the ultrafast barrierless TICT process is the major relaxation pathway, whereas, in nonpolar solvents the excited state undergoes the PICT process, followed by efficient intersystem crossing to the triplet state.

scholarly journals Intramolecular Charge Transfer in the Azathioprine Prodrug Quenches Intersystem Crossing to the Reactive Triplet State in 6-Mercaptopurine

2021 ◽  
Author(s):  
Luis A. Ortiz-Rodríguez ◽  
Glesmarie Ortiz-Zayas ◽  
Marvin Pollum ◽  
Sean J. Hoehn ◽  
Steffen Jockusch ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Triplet State ◽  
Intramolecular Charge Transfer ◽  
Intersystem Crossing

Intramolecular Charge Transfer in the Azathioprine Prodrug Quenches Intersystem Crossing to the Reactive Triplet State in 6‐Mercaptopurine †

2021 ◽  
Author(s):  
Luis A. Ortiz‐Rodríguez ◽  
Glesmarie Ortiz‐Zayas ◽  
Marvin Pollum ◽  
Sean J. Hoehn ◽  
Steffen Jockusch ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Triplet State ◽  
Intramolecular Charge Transfer ◽  
Intersystem Crossing

Dynamic adjustment of emission from both singlets and triplets: the role of excited state conformation relaxation and charge transfer in phenothiazine derivates

2021 ◽  
Author(s):  
Weidong Qiu ◽  
Xinyi Cai ◽  
Mengke Li ◽  
Liangying Wang ◽  
Yanmei He ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Dynamic Adjustment ◽  
Twisted Intramolecular Charge Transfer

Dynamic adjustment of emission behaviours by controlling the extent of twisted intramolecular charge transfer character in excited state.

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