ChemInform Abstract: Intramolecular Charge Transfer in Donor-Acceptor Molecules.

ChemInform ◽  
1990 ◽  
Vol 21 (37) ◽  
Author(s):  
A. SLAMA-SCHWOK ◽  
M. BLANCHARD-DESCE ◽  
J.-M. LEHN
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Donor Acceptor ◽  
Acceptor Molecules

Photoinduced intramolecular charge-transfer state in thiophene-π-conjugated donor–acceptor molecules

2008 ◽  
Vol 876 (1-3) ◽  
pp. 102-109 ◽  
Author(s):  
Ruikui Chen ◽  
Guangjiu Zhao ◽  
Xichuan Yang ◽  
Xiao Jiang ◽  
Jifeng Liu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Charge Transfer State ◽  
Donor Acceptor ◽  
Transfer State ◽  
Acceptor Molecules

Intramolecular charge transfer in donor-acceptor molecules

1990 ◽  
Vol 94 (10) ◽  
pp. 3894-3902 ◽  
Author(s):  
A. Slama-Schwok ◽  
M. Blanchard-Desce ◽  
J. M. Lehn
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Donor Acceptor ◽  
Acceptor Molecules

A TWO-FORM DESCRIPTION OF PUSH-PULL MOLECULES: CORRELATIONS BETWEEN STRUCTURE, INTRAMOLECULAR CHARGE TRANSFER AND (HYPER) POLARIZABILITIES

1996 ◽  
Vol 05 (04) ◽  
pp. 757-765 ◽  
Author(s):  
M. BARZOUKAS ◽  
A. FORT ◽  
M. BLANCHARD-DESCE
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Intramolecular Charge Transfer ◽  
Ground States ◽  
Solvent Polarity ◽  
Reaction Field ◽  
Donor Acceptor ◽  
Semi Empirical ◽  
Relevant Factors ◽  
Acceptor Molecules

We present a quantum two-form two-state description of donor-acceptor molecules. We single out relevant factors that are characteristic of the molecule and its environment. In addition, we define a parameter which rules the geometry of both ground and excited states. Also, this parameter is proportional to the change in dipole between excited and ground states. We show that correlations between (hyper)polarizabilities and this parameter reproduce remarkably well semi-empirical predictions. We extend this model in order to account for the solvent reaction field. This model helps in the understanding of the dependencies of (hyper)polarizabilities on solvent polarity.

scholarly journals Controlling through-space and through-bond intramolecular charge transfer in bridged D-D’-A TADF Emitters

2021 ◽  
Author(s):  
Hector Gerardo Miranda-Salinas ◽  
Andrew P Monkman ◽  
Chih-Hao Chang ◽  
Hao-Che Kao ◽  
Dian Luo ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Donor And Acceptor ◽  
Donor Acceptor ◽  
Acceptor Molecules

Donor-Donor’-Acceptor molecules where the Donor’ bridges the Donor and Acceptor have different possible interaction pathways for charge transfer. Here we study a series of Donor-Donor’-Acceptor molecules, having the same Acceptor...

scholarly journals Single-Component Organic Solar Cells Based on Intramolecular Charge Transfer Photoabsorption

Materials ◽  
2021 ◽  
Vol 14 (5) ◽  
pp. 1200
Author(s):  
Ken-ichi Nakayama ◽  
Tatsuya Okura ◽  
Yuki Okuda ◽  
Jun Matsui ◽  
Akito Masuhara ◽  
...  
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Intramolecular Charge Transfer ◽  
Internal Quantum Efficiency ◽  
Single Component ◽  
Chemical Calculation ◽  
Key Factor ◽  
Donor Acceptor ◽  
Acceptor Molecules

Conjugated donor–acceptor molecules with intramolecular charge transfer absorption are employed for single-component organic solar cells. Among the five types of donor–acceptor molecules, the strong push–pull structure of DTDCPB resulted in solar cells with high JSC, an internal quantum efficiency exceeding 20%, and high VOC exceeding 1 V with little photon energy loss around 0.7 eV. The exciton binding energy (EBE), which is a key factor in enhancing the photocurrent in the single-component device, was determined by quantum chemical calculation. The relationship between the photoexcited state and the device performance suggests that the strong internal charge transfer is effective for reducing the EBE. Furthermore, molecular packing in the film is shown to influence photogeneration in the film bulk.

scholarly journals Tuning of Hyperpolarizability, One- and Two-Photon Absorption of D-A and D-A-A Type Intramolecular Charge Transfer Based Sensors

2019 ◽  
Author(s):  
Pralok K. Samanta ◽  
Md Mehboob Alam ◽  
Ramprasad Misra ◽  
Swapan K. Pati
Keyword(s):  
Charge Transfer ◽  
Gas Phase ◽  
Density Functional ◽  
Intramolecular Charge Transfer ◽  
Photon Absorption ◽  
First Hyperpolarizability ◽  
Two Photon Absorption ◽  
Two Photon ◽  
Nlo Response ◽  
Donor Acceptor

Solvents play an important role in shaping the intramolecular charge transfer (ICT) properties of π-conjugated molecules, which in turn can affect their one-photon absorption (OPA) and two-photon absorption (TPA) as well as the static (hyper)polarizabilities. Here, we study the effect of solvent and donor-acceptor arrangement on linear and nonlinear optical (NLO) response properties of two novel ICT-based fluorescent sensors, one consisting of hemicyanine and dimethylaniline as electron withdrawing and donating groups (molecule 1), respectively and its boron-dipyrromethene (BODIPY, molecule 2)-fused counterpart (molecule 3). Density functional theoretical (DFT) calculations using long-range corrected CAM-B3LYP and M06-2X functionals, suitable for studying properties of ICT molecules, are employed to calculate the desired properties. The dipole moment (µ) as well as the total first hyperpolarizability (β<sub>total</sub>) of the studied molecules in the gas phase is dominantly dictated by the component in the direction of charge transfer. The ratios of vector component of first hyperpolarizability (β<sub>vec</sub>) to β<sub>total</sub> also reveal unidirectional charge transfer process. The properties of the medium significantly affect the OPA, hyperpolarizability and TPA properties of the studied molecules. Time dependent DFT (TDDFT) calculations suggest interchanging between two lowest excited states of molecule 3 from the gas phase to salvation. The direction of charge polarization and dominant transitions among molecular orbitals involved in the OPA and TPA processes are studied. The results presented are expected to be useful in tuning the NLO response of many ICT-based chromophores, especially those with BODIPY acceptors.<br>

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