Intramolecular Charge Transfer Effects on the Diradical Character and Second Hyperpolarizabilities of Open-Shell Singlet X−π–X (X = Donor/Acceptor) Systems

2014 ◽  
Vol 118 (19) ◽  
pp. 3463-3471 ◽  
Author(s):  
Kotaro Fukuda ◽  
Masayoshi Nakano
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Open Shell ◽  
Transfer Effects ◽  
Diradical Character ◽  
Donor Acceptor

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>

scholarly journals N-Substitution of acridone with electron-donating groups: crystal packing, intramolecular charge transfer and tuneable aggregation induced emission

RSC Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 7092-7098 ◽  
Author(s):  
Renfei Liu ◽  
Guanxing Zhu ◽  
Gang Zhang
Keyword(s):  
Charge Transfer ◽  
Transfer Process ◽  
Intramolecular Charge Transfer ◽  
Crystal Packing ◽  
Charge Transfer Process ◽  
Aggregation Induced Emission ◽  
Donor Acceptor ◽  
Electron Donating Groups

Triphenylamine functionalized acridone leads to a donor–acceptor system with intramolecular charge transfer process and tuneable aggregation induced enhanced emission.

A 2D donor–acceptor covalent organic framework with charge transfer for supercapacitors

2020 ◽  
Vol 56 (91) ◽  
pp. 14187-14190
Author(s):  
Tao Li ◽  
Xiaodong Yan ◽  
Wen-Da Zhang ◽  
Wang-Kang Han ◽  
Yong Liu ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Charge Transfer ◽  
Energy Density ◽  
Specific Capacitance ◽  
Intramolecular Charge Transfer ◽  
High Electrical Conductivity ◽  
Covalent Organic Framework ◽  
Redox Active ◽  
Donor Acceptor ◽  
Organic Framework

A 2D covalent organic framework with intramolecular charge transfer, numerous redox-active groups and high electrical conductivity possesses a specific capacitance of 752 F g−1 and an energy density of 57 W h kg−1.

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