Fluorescent Benzocoumarin-π-Extended Styryl Hybrids: Solvatochromism, Excess Dipole Moment, NLO Properties and DFT Study

Abstract

Four benzo[h]chromen-3-yl)ethylidene) malononitrilestyryl hybrid dyes are presented for their potential non-linear optical properties using solvatochromism and density functional theory. The dyes are characterized by H andC NMR and elemental analysis. They have different donor and same acceptor as dicyanovinyl coumarin. Absorption and emission properties are highly dependent on substituents and environment. Dyes 3a and 3c show absorption solvatochromism while 3b and 3d show emission solvatochromism. Solvatochromism is used for the evaluation of excited state dipole moment and nonlinear optical properties which are comparable with the computed values. Limits of hyperpolarizability are close to the experimental and calculated values. Results shows that these dyes having strong intramolecular charge transfer characters proposing their potential nonlinear optical character.

Charge Transfer Parameters, Correlative Perturbation Potential with Non‐Linear Optical Properties of Bi‐Heterocyclic Dyes Having TCF Acceptor‐ DFT Approach

“…[57] When the values are closer to the maximum limit of β then those molecules are suitable for the SHG applications as NLO material. [58] Similarly, the molecules which show hyperpolarizability (γ) closer to "maximum limit of γ" are suitable for the NLO applications. [58] So, it is worth to calculate the "limits of hyperpolarizability" for the set molecules using the sum rule to quantum calculations.…”

“…[58] Similarly, the molecules which show hyperpolarizability (γ) closer to "maximum limit of γ" are suitable for the NLO applications. [58] So, it is worth to calculate the "limits of hyperpolarizability" for the set molecules using the sum rule to quantum calculations. Two equations are used as mentioned in the literature to calculate such limits.…”

“…Two equations are used as mentioned in the literature to calculate such limits. [35,58] Calculated data and general equations are mentioned in Table SI 23-24 and Table SI 30. From the calculated data, it is observed that, β0 values obtained by using DFT with different functionals (Table 4 and 5 and Table SI 9-Table SI 16) are "below the calculated β limit" and γ are "within calculated limiting values" in five different solvents.…”

Development of a Multifunctional Aggregation-Induced Emission-Active White Light-Emissive Organic Sensor: A Combined Theoretical and Experimental Approach

“…The high transition dipole moment of IMZ-CN makes it suitable to show various optical properties in polar medium. Thus, the molecule shows a tunable color property (yellow to white) in PEG–water binary mixtures. − …”