scholarly journals Intramolecular Charge Transfer of 1-Aminoanthraquinone and Ultrafast Solvation Dynamics of Dimethylsulfoxide

2021 ◽  
Vol 22 (21) ◽  
pp. 11926
Author(s):  
Kooknam Jeon ◽  
Myungsam Jen ◽  
Sebok Lee ◽  
Taehyung Jang ◽  
Yoonsoo Pang
Keyword(s):  
Charge Transfer ◽  
Structural Changes ◽  
Intramolecular Charge Transfer ◽  
Plane Deformation ◽  
Low Frequency ◽  
Solvation Dynamics ◽  
Strongly Coupled ◽  
Vibrational Bands ◽  
Anharmonic Coupling ◽  
Deformation Modes

The intramolecular charge transfer (ICT) of 1-aminoanthraquinone (AAQ) in the excited state strongly depends on its solvent properties, and the twisted geometry of its amino group has been recommended for the twisted ICT (TICT) state by recent theoretical works. We report the transient Raman spectra of AAQ in a dimethylsulfoxide (DMSO) solution by femtosecond stimulated Raman spectroscopy to provide clear experimental evidence for the TICT state of AAQ. The ultrafast (~110 fs) TICT dynamics of AAQ were observed from the major vibrational modes of AAQ including the νC-N + δCH and νC=O modes. The coherent oscillations in the vibrational bands of AAQ strongly coupled to the nuclear coordinate for the TICT process have been observed, which showed its anharmonic coupling to the low frequency out of the plane deformation modes. The vibrational mode of solvent DMSO, νS=O showed a decrease in intensity, especially in the hydrogen-bonded species of DMSO, which clearly shows that the solvation dynamics of DMSO, including hydrogen bonding, are crucial to understanding the reaction dynamics of AAQ with the ultrafast structural changes accompanying the TICT.

Intramolecular charge transfer and solvation dynamics of Nile Red in the nanocavity of cyclodextrins

2004 ◽  
Vol 388 (1-3) ◽  
pp. 150-157 ◽  
Author(s):  
Partha Hazra ◽  
Debdeep Chakrabarty ◽  
Anjan Chakraborty ◽  
Nilmoni Sarkar
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Nile Red ◽  
Solvation Dynamics

Intramolecular Charge Transfer and Solvation Dynamics of Thiolate-Protected Au20(SR)16 Clusters Studied by Ultrafast Measurement

2013 ◽  
Vol 117 (40) ◽  
pp. 10294-10303 ◽  
Author(s):  
Meng Zhou ◽  
Silvije Vdović ◽  
Saran Long ◽  
Manzhou Zhu ◽  
Linyin Yan ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Solvation Dynamics ◽  
Ultrafast Measurement

scholarly journals Photo-excited Intramolecular Charge Transfer In Dye Sensitizers : Predictive In-silico Screening for Dye Sensitized Solar Cell Devices

2021 ◽  
Author(s):  
Kalyani Chordiya ◽  
Ehesan Ali ◽  
Mousumi Upadhyay Kahaly
Keyword(s):  
Charge Transfer ◽  
Solar Cell ◽  
Electronic Properties ◽  
Structural Changes ◽  
Intramolecular Charge Transfer ◽  
Structural Parameters ◽  
Dye Sensitized Solar Cell ◽  
Dye Molecules ◽  
Dye Sensitized ◽  
Computational Screening

Efficient photo-induced intramolecular charge transfer (ICT) from donor to acceptor in dye molecules is the functional basis and key property in the working of dye-sensitized solar cell (DSSC). To understand the ICT process in photo-excited dye molecules, we analyse the electronic properties and structural parameters of a chosen set of experimentally synthesized donor-acceptor (D-A) and donor-$\pi$--spacer-acceptor (D-$\pi$-A) type dye molecules in their ground, excited and cationic states. The correlation between structural modification and charge redistribution in different parts of the molecule helps to identify the extent of $\pi$-conjugation and spatial rearrangement of electron density localization along the molecular skeleton. We find that prominent twisting of several groups and resulting molecular bond rearrangements in larger parts of the molecule promotes efficient donor to acceptor ICT, such as in D-A type, ADEKA1 and C275 dyes. Thus based on modest computation of structural and electronic properties of dye molecules in their respective ground, excited and cationic states, we identify the desired structural changes that facilitate tunable intramolecular charge transfer to highlight a simple and direct prescription to screen out probable efficient dye molecules among many samples. Motivated by recent experimental evidence of capturing the structural view of the excited-state charge transfer in molecules, we provide a fresh outlook towards predictive and systematic computational screening and design of dye molecules, complementing parallel experimental approaches in the development of state-of-the-art DSSC.

Intramolecular charge transfer and solvation dynamics of push–pull dyes with different π-conjugated linkers

2019 ◽  
Vol 21 (31) ◽  
pp. 17323-17331 ◽  
Author(s):  
Xinmiao Niu ◽  
Prabhat Gautam ◽  
Zhuoran Kuang ◽  
Craig P. Yu ◽  
Yuanyuan Guo ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Steady State ◽  
Transient Absorption ◽  
Intramolecular Charge Transfer ◽  
Theoretical Calculations ◽  
Solvation Dynamics ◽  
Excited State Dynamics ◽  
Ultrafast Transient Absorption

The solvation-dependent excited state dynamics of two push–pull fluorophores with donor–π–acceptor (D–π–A) structures were investigated using steady-state and ultrafast transient absorption (TA) spectroscopy, backed by theoretical calculations.

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