Interplay of micro- and macroscopic solvation in spectral responses of PACO in 1,4-dioxane–water mixtures: A combined experimental and quantum chemical analysis

Misra, Ramprasad; Chakraborty, Partha; Roy, Subhas Chandra; Maity, Dilip Kumar; Bhattacharyya, S. P.

doi:10.1016/j.jphotochem.2015.01.006

Cited by 6 publications

(2 citation statements)

References 73 publications

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“…Now, the distinct rise-and-fall QY modulation of BIPM with solvent composition implied two different solvent sensitivities on either side of a crossover solvent composition. Similar observations were found when different spectroscopic characteristics of BIPM were plotted against the solvatochromic parameters like Reichardt's solvent polarity parameter, E T (30), 17,39 and Onsager's solvation function, F ( ε ) 40 (Fig. S6, ESI†).…”

Section: Resultssupporting

confidence: 77%

Controlled tuning of radiative–nonradiative transition via solvent perturbation: Franck–Condon emission vs. aggregation caused quenching

Karar

Mondal

Roy

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultssupporting

confidence: 77%

Controlled tuning of radiative–nonradiative transition via solvent perturbation: Franck–Condon emission vs. aggregation caused quenching

Karar

Mondal

Roy

et al. 2022

Phys. Chem. Chem. Phys.

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“…These results indicate a interchanging between the lowest two excited states occur for molecule 3 due to solvation. 49 The molecular orbital (MO) pictures of the studied molecules in the gas phase and in solution are shown in Figures 2-3 and Figure S1-S2.Similar to the one-photon absorption, the TPA properties of the studied molecules are also affected due to salvation (vide infra).…”

Section: Electronic Structure and One-photon Absorptionmentioning

confidence: 92%

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

Samanta¹,

Alam²,

Misra³

et al. 2019

Preprint

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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 (βtotal) 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 (βvec) to βtotal 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.

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Medium Effect onICTProcess: Theory and Experiments

2018

Intramolecular Charge Transfer

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Interplay of micro- and macroscopic solvation in spectral responses of PACO in 1,4-dioxane–water mixtures: A combined experimental and quantum chemical analysis

Cited by 6 publications

References 73 publications

Controlled tuning of radiative–nonradiative transition via solvent perturbation: Franck–Condon emission vs. aggregation caused quenching

Controlled tuning of radiative–nonradiative transition via solvent perturbation: Franck–Condon emission vs. aggregation caused quenching

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

Medium Effect onICTProcess: Theory and Experiments

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