Fluorescent meso-benzyl curcuminoid boron complex: Synthesis, photophysics, DFT and NLO study

Mallah, Ramnath R.; Mohbiya, Dhanraj R.; Sreenath, Mavila C.; Chitrambalam, Subramaniyan; Joe, I. Hubert; Sekar, Nagaiyan

doi:10.1016/j.optmat.2018.08.012

Cited by 19 publications

(8 citation statements)

References 63 publications

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“…Global reactivity descriptors evaluated from DFT have been compared with the reactivity, toxicity, stability, and various experimental results. Organic molecules with highly red shifted absorption and emission exhibit pronounced optical nonlinearities . The red shifted HBX based ESIPT motifs will attract future studies in this area.…”

Section: Discussionmentioning

confidence: 99%

Towards NIR‐Active Hydroxybenzazole (HBX)‐Based ESIPT Motifs: A Recent Research Trend

2020

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In this review, we have explored the synthetic strategies adopted for designing the hydroxybenzazoles (imidazole, oxazole, and thiazole) i. e. HBX derivatives which show emission in red and NIR region. Further, we have examined the effect of different substituents i. e. either directly attached or with extended conjugation on a phenolic ring/ phenyl ring of heterocycles to achieve a red to NIR shift in emission. Finally, we have investigated the applications and computational methodologies adopted for red to NIR emitting dyes. In the future, this review will help to design, synthesized and examine the applications of new derivatives of HBX which will show emission in red to NIR region.

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Section: Discussionmentioning

confidence: 99%

Towards NIR‐Active Hydroxybenzazole (HBX)‐Based ESIPT Motifs: A Recent Research Trend

2020

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“…[3,67] While computing the NLO properties by DFT, it is necessary to select the suitable functionals containing which may produce results in close approximation for a particular type of molecule. [68] The use of global hybrid functionals and range separated hybrid (GH and RSH respectively) [47] has become an area of theoretical research while predicting the structural and NLO properties. For, TCF containing molecules, B3LYP [9,30] and CAM-B3LYP are used by Chuangyang to predict structural and NLO propertieshyperpolarizabilities [52] respectively.…”

Section: Methodsmentioning

confidence: 99%

“…DFT is an attractive tool for the calculation and prediction of various properties of organic molecules [3,67] . While computing the NLO properties by DFT, it is necessary to select the suitable functionals containing which may produce results in close approximation for a particular type of molecule [68] . The use of global hybrid functionals and range separated hybrid (GH and RSH respectively) [47] has become an area of theoretical research while predicting the structural and NLO properties.…”

Section: Methodsmentioning

confidence: 99%

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

2020

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We have designed ten molecules having “donor‐π‐acceptor system”. Coumarin and carbazole connected to tricyanofuran acceptor unit are selected to study their “ground state” structural and NLO properties. Six functionals with five solvents are used to obtain vertical excitation and hyperpolarizabilities. “Amplitude of sine‐shaped potential” decreases with increase in conjugation chain and solvent polarity. Frontier molecular orbital (FMO), molecular electrostatic potential (MEPS), bond length alteration (BLA), quinoid character (δr) showed intramolecular charge transfer (ICT). HOMO‐LUMO depends on donor strength and solvent environment. N‐Alkyl substituted donors showed red shifted vertical excitations, higher dipole moments and higher hyperpolarizabilities. Perturbation potential have correlation with BLA, quinoid character, hyperpolarizabilities and hyperhardness. Using DFT, NLO parameters such as‐(β0) and (γ) are calculated with six different functionals‐ including global hybrid (GH) and range separated hybrid (RSH) (B3LYP, BHandHLYP, CAM‐B3LYP, ωB97, ωB97X, and ωB97X‐D). Higher (β0) 213×10−30(esu) and (γ) 791×10−30(esu) obtained using B3LYP functional for NCou 1. Standard deviation and mean absolute error calculated to check usefulness of functional. DFT descriptors, chemical potential (μ), chemical hardness (η), electrophilicity index (ω) and hyperhardness are produced. DFT descriptors are correlated with calculated NLO parameters.

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“…[23] In addition to this, curcumin molecules have important photonic applications. [27,28] They are very interesting in the study of nonlinear optical (NLO) properties considering that they can easily be found in nature. Organic materials have accentuated it importance recently in the field of optical data storage, telecommunications optical signal processing, [29] because they possess a purely electrical origin of polarizability, coupled with large first hyperpolarizability (β) with respect to inorganic materials.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study

et al. 2022

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Fluorescent meso-benzyl curcuminoid boron complex: Synthesis, photophysics, DFT and NLO study

Cited by 19 publications

References 63 publications

Towards NIR‐Active Hydroxybenzazole (HBX)‐Based ESIPT Motifs: A Recent Research Trend

Towards NIR‐Active Hydroxybenzazole (HBX)‐Based ESIPT Motifs: A Recent Research Trend

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

Structural, Electronic, Thermodynamic, Optical and Nonlinear Optical Properties of Curcumin Complexes with Transition Metals: DFT and TD‐DFT Study

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