Spirooxazine molecular switches with nonlinear optical responses as selective cation sensors

Ye, Jin-Ting; Wang, Li; Wang, Hong-Qiang; Chen, Zhenzhen; Qiu, Yong‐Qing; Xie, Haiming

doi:10.1039/c6ra25478k

Cited by 40 publications

(18 citation statements)

References 61 publications

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“…Furthermore, the 0.475 cm 2 solar cell under optimized indoor conditions shows an overall conversion to storage efficiency of 1.57% upon light irradiation (1-sun) with 4.1 mW of maximum power and 26 mJ of energy ( Figure 4) (B. P. Lechênewe et al, 2016). Moreover, apart from these recent advancements (Jin et al, 2017), an alternative chemical method to store energy is based on molecular photoswitches, for example valence couple norbornadiene (NBD)/quadricyclane (Dreos et al, 2018;Krekiehn et al, 2015;Kucharski et al, 2014;, that can offer a simple way of converting solar energy and subsequently storing it. To convert and store solar energy, a semiconductor electrode is coupled with a photoswitch.…”

Section: Planar Pscs Based On Osc and Scmentioning

confidence: 97%

Photosupercapacitors: A perspective of planar and flexible dual functioning devices

Chirauri

Dehury

Chaudhary

2020

WIREs Energy & Environment

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The development of technologies to convert solar energy and store it into a usable form of energy at a massive scale is a major thrust of research worldwide. Therefore, suitable energy storage options/devices are being sought after to store electrical energy generated by solar cells through harvesting solar radiation. The integration of solar energy converting device with supercapacitors (SCs) as a single device-called as photosupercapacitor, has great potential to power wearable and portable electronics. This dual functioning device stores the harvested energy electrochemically to provide an alternative source of power, may address the pressing issues for storage of the generated electrical energy. Different configurations to integrate solar cells and storage devices are being explored, and the integration of solar cells, particularly third-generation, with SCs can provide high-power conversion efficiencies. Nonetheless, the exploration of flexible electronics to meet the demand for wearable devices that operate continuously without an external power supply is highly desired. In this article, we have thoroughly discussed the developments of integrated devices based on third-generation planar and flexible solar devices, which include: dye-sensitized, quantum dot sensitized, organic, perovskite using SCs as energy-storage devices. Besides, the emphasis is also given on integrated flexible or wearable systems as self-charging and self-powered integrated systems. The present perplexing issues and their research perspectives are also elaborated to stimulate the advancement of such integrated devices in the upcoming years.

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Section: Planar Pscs Based On Osc and Scmentioning

confidence: 97%

Photosupercapacitors: A perspective of planar and flexible dual functioning devices

Chirauri

Dehury

Chaudhary

2020

WIREs Energy & Environment

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“…Ting et al [56] studied spirooxazine molecular switches, a photochromic material, which transform into open-form of metallic merocyanine by molecular switching and giving rise to significant contrasts in its second-order NLO properties as selective cation sensors. The resulting merocyanine derivatives exhibit 10-21 fold higher static second-order NLO responses.…”

Section: Optical Switches Based On Metallochromophoresmentioning

confidence: 99%

Nonlinear Optical Responsive Molecular Switches

Doddamani¹,

Waddar²,

Parne³

2021

Nonlinear Optics - From Solitons to Similaritons

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Nonlinear optical (NLO) materials have gained much attention during the last two decades owing to their potentiality in the field of optical data storage, optical information processing, optical switching, and telecommunication. NLO responsive macroscopic devices possess extensive applications in our day to day life. Such devices are considered as assemblies of several macroscopic components designed to achieve specific functions. The extension of this concept to the molecular level forms the basis of molecular devices. In this context, the design of NLO switches, that is, molecules characterized by their ability to alternate between two or more chemical forms displaying contrasts in one of their NLO properties, has motivated many experimental and theoretical works. Thus, this chapter focuses on the rational design of molecular NLO switches based on stimuli and materials with extensive examples reported in the literature. The factors affecting the efficiency of optical switches are discussed. The device fabrication of optical switches and their efficiency based on the optical switch, internal architecture, and substrate materials are described. In the end, applications of switches and future prospectus of designing new molecules with references are suitably discussed.

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“…A large degree of hyperpolarizability is a useful measure to determine potential materials for optoelectronic applications. The relationship between the structure of the molecule and the optical properties helps in designing materials for such applications [62] which can be established using DFT. B3LYP/6-311G(d,p), B3LYP/aug-cc-pVDZ (Dunning) and B3LYP/cc-pvtz methods were employed to determine the microscopic optical properties of PIDAA.…”

Section: Hyperpolarizability Analysismentioning

confidence: 99%

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

Abraham

Muthu²,

Prasana

et al. 2019

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

101

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2- [N-(carboxymethyl)anilino] acetic acid (PIDAA) molecule has been spectroscopically characterized and computationally investigated for its fundamental reactive properties by a combination of density functional theory (DFT) calculations, molecular dynamics (MD) simulations and molecular docking procedure. A comparison drawn between the simulated and experimentally attained spectra by FT-Raman and FT-IR showed concurrence. The natural bond orbital (NBO) analysis enabled in comprehending the stability and charge delocalization in the title molecule. The first hyperpolarizability which is an important parameter for future studies of nonlinear optics (NLO) was calculated to check the potential of the molecule to be an NLO material. Besides, frontier molecular orbitals (FMO), electron localization function (ELF) and localized orbital locator (LOL) analysis were performed. Energy gap (ΔE), electronegativity (χ), chemical potential (μ), global hardness (η), softness (S), Mulliken population analysis on atomic charges and thermodynamic properties of the title compound at different temperatures have been calculated. The local reactive properties of PIDAA have been addressed by MEP and ALIE surfaces, together with bond dissociation energy for hydrogen abstraction (H-BDE). MD simulations have been used in order to identify atoms with pronounced interactions with water molecules. The pharmaceutical potential of PIDAA has been considered by the analysis of drug likeness parameters and molecular docking procedure. The biological activity of the molecule in terms of molecular docking has been analyzed theoretically for the treatment of SARS and minimum binding energy calculated. The Ramachandran plot was used to check the stereochemistry of the protein structure. In addition, a comparison of the physiochemical parameters of PIDAA and commercially available drugs (Yu et al., 2004;Tan et al., 2004;Elshabrawy et al., 2014;Chu et al., 2004;Gopal Samy and Xavier, 2015) were carried out.

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Spirooxazine molecular switches with nonlinear optical responses as selective cation sensors

Abstract: Spirooxazine, a photochromic material, can transform into metallic open-form merocyanine by molecular switching, giving rise to large contrasts in its second-order nonlinear optical (NLO) properties.

Cited by 40 publications

References 61 publications

Photosupercapacitors: A perspective of planar and flexible dual functioning devices

Photosupercapacitors: A perspective of planar and flexible dual functioning devices

Nonlinear Optical Responsive Molecular Switches

Computational evaluation of the reactivity and pharmaceutical potential of an organic amine: A DFT, molecular dynamics simulations and molecular docking approach

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