Self-Assembled Donor–Acceptor Chromophores: Evident Layer Effect on the First Hyperpolarizability and Two-Dimensional Charge Transfer Character

2017 ◽  
Vol 121 (39) ◽  
pp. 21616-21626 ◽  
Author(s):  
Li Wang ◽  
Jin-Ting Ye ◽  
Hong-Qiang Wang ◽  
Hai-Ming Xie ◽  
Yong-Qing Qiu
Keyword(s):  
Charge Transfer ◽  
Two Dimensional ◽  
First Hyperpolarizability ◽  
Layer Effect ◽  
Donor Acceptor ◽  
Self Assembled

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 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>

Tuning Intermolecular Charge Transfer in Donor–Acceptor Two-Dimensional Crystals on Metal Surfaces

2017 ◽  
Vol 121 (42) ◽  
pp. 23505-23510 ◽  
Author(s):  
Jonathan Rodríguez-Fernández ◽  
Maitreyi Robledo ◽  
Koen Lauwaet ◽  
Alberto Martín-Jiménez ◽  
Borja Cirera ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Metal Surfaces ◽  
Two Dimensional ◽  
Intermolecular Charge Transfer ◽  
Donor Acceptor

scholarly journals Two-dimensional core–shell donor–acceptor assemblies at metal–organic interfaces promoted by surface-mediated charge transfer

Nanoscale ◽  
2016 ◽  
Vol 8 (45) ◽  
pp. 19004-19013 ◽  
Author(s):  
A. Della Pia ◽  
M. Riello ◽  
D. Stassen ◽  
T. S. Jones ◽  
D. Bonifazi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Core Shell ◽  
Two Dimensional ◽  
Organic Interfaces ◽  
Donor Acceptor ◽  
Metal Organic

Revealing the Charge-Transfer Interactions in Self-Assembled Organic Cocrystals: Two-Dimensional Photonic Applications

2015 ◽  
Vol 127 (23) ◽  
pp. 6889-6893 ◽  
Author(s):  
Weigang Zhu ◽  
Renhui Zheng ◽  
Xiaolong Fu ◽  
Hongbing Fu ◽  
Qiang Shi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Two Dimensional ◽  
Self Assembled
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