Optical, vibrational, NBO, first-order molecular hyperpolarizability and Hirshfeld surface analysis of a nonlinear optical chalcone

Prasad, A. Aditya; Muthu, K.; Meenatchi, V.; Rajasekar, M.; Agilandeshwari, R.; Meena, Kalawati; Manonmoni, J. Vijila; Meenakshisundaram, Subbiah

doi:10.1016/j.saa.2014.12.011

Cited by 88 publications

(10 citation statements)

References 30 publications

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“…We also observed component β zzz giving the greatest contribution to the first total hyperpolarizability, ranging in 14.91% (embedded). The first calculated hyperpolarizability of the crystal FBHZ is better than the experimental result for the (1E,4E)-1,5-di-p-tolylpenta-1,4-dien-3-one; our result is 40% higher and becomes an attractive object for future studies in nonlinear optics [84]. …”

Section: Resultsmentioning

confidence: 62%

“…Thus we have found that the total dipole moment of the FBHZ embedded molecule is approximately 3.18 times greater than that of Urea while the total first order hyperpolarizability is 40.6 times greater than that of Urea and the second hyperpolarizability is 16.6 times greater than that of Urea. The result of the calculation of first hyperpolarizability of the crystal FBHZ is 40% greater than the experimental result for the (1E,4E)-1,5-di-p-tolylpenta-1,4-dien-3-one[ 84 ]. Hence, we can conclude, on the basis of the magnitude of the first order hyperpolarizability of the FBHZ, that it offers potential applications in the development of NLO material.…”

Section: Discussionmentioning

confidence: 97%

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Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

et al. 2017

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In this work we determine the linear and non-linear optical properties of a Fluoro-N-Acylhydrazide derivative (FBHZ), using a combined supermolecule approach and an iterative scheme of electrostatic polarization, where the atoms of neighbouring molecules are represented by point charges. Our results for non-linear optics (NLO) are comparable to those found experimentally, suggesting that FBHZ constitutes an attractive object for future studies and for use as an interesting material for third-order NLO applications. The dynamic electrical properties of FBHZ in different solvent media are reported. Its molecular properties are closely related to supramolecular features; accordingly, we analysed all its crystal structure properties via intermolecular interactions in the solid state, using X-ray crystallography data and Hirshfeld surface (HS), including thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and hot-stage microscopy (HSM), where the results reveal crystal stability in respect to temperature variation.

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Section: Resultsmentioning

confidence: 62%

Section: Discussionmentioning

confidence: 97%

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

et al. 2017

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“…Several chalcone molecules also exhibit a nonlinear optical (NLO) nature, and they have gained the attention of researchers due to their enormous applications in the field of data storage, optical communication, and harmonic generators. − In organic molecules, the chalcone and its derivatives exhibit significant NLO properties due to their excellent characteristics such as second harmonic generation efficiency, noncentrosymmetric structure and good optical limiting nature with the nanosecond laser pulse. − Therefore, their NLO properties can be boosted by substituting appropriate electron donor groups at one end and electron acceptor groups at the end of the ethylenic bridge.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

et al. 2021

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In the present study, 1-(3-methoxy-phenyl)-3-naphthalen-1-yl-propenone (MPNP) is synthesized and characterized by several experimental techniques such as Fourier transform-infrared spectroscopy (FT-IR), FT-Raman, NMR and UV–vis spectral methods. The similar techniques are also investigated by the computational method using Gaussian software. The density functional theory (DFT) method is used to obtain the optimized structure using the B3LYP/6-311++G(d,p) basis set. This optimization procedure of the molecule gives the minimum energy confirmation of the structure. The computed geometrical parameters are compared with experimental data. The experimental FT-IR and FT-Raman spectra of MPNP are obtained in the regions 4000–400 and 4000–50 cm–1 respectively. The detailed vibrational assignments of the molecule are obtained with the support of potential energy distribution. The theoretical NMR (1H and 13C) analysis is conducted by the GIAO method for its structural characterization and compared with experimental chemical shifts. The experimental UV–vis spectrum is obtained in the dimethyl sulfoxide solvent and compared with the theoretically computed spectrum by the time-dependent DFT method. In addition to these studies, other analyses such as nonlinear optical, natural bonds orbital, frontier molecular orbital, molecular electrostatic potential, and NCI have been conducted to understand the nature of the molecule. The title molecule is docked and also the drug-likeness, ADMET studies were carried out. The RBD domain bound to the ACE2 receptor during the fusion makes spike glycoprotein an elusive therapeutic target in SARS-CoV-2 infection.

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“…The 3D visualization of the first hyperpolarizability tensor can shed new light on the relationship between the piezoelectric properties and the molecular structure. [ 46 ] The visualization unit sphere indicates that the maximum second harmonic is along the z ‐axis of the molecular framework compared to the vertical direction ( y ‐axis), corresponding to the (010) plane of the crystal Fc‐Cz (Figure 4C). On the other hand, Hirshfeld surface analysis was performed to quantify the intermolecular interactions in the crystalline state, which provides a relative proportion of C⬝ ⬝ ⬝H, N⬝ ⬝ ⬝H, and H⬝ ⬝ ⬝H with intermolecular contacts at 38.9%, 8.0%, and 50.8%, respectively Figure S9.…”

Section: Resultsmentioning

confidence: 99%

Stimuli‐Responsive Materials from Ferrocene‐Based Organic Small Molecule for Wearable Sensors

Zhang

Yang

et al. 2021

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Stimuli‐responsive crystals capable of energy conversion have emerged as promising materials for smart sensors, actuators, wearable devices, and robotics. Here, a novel ferrocene‐based organic molecule crystal (Fc‐Cz) that possesses anisotropic piezoelectric, optical, and mechanical properties is reported. It is demonstrated that the new crystal Fc‐Cz can be used as an ultrasensitive piezoelectric material in fabricating strain sensors. The flexible sensor made of crystal Fc‐Cz can detect small strains/deformations and motions with a fast response speed. Analysis based on density functional theory (DFT) indicates that an external pressure can affect the dipole moment by changing the molecular configuration of the asymmetric single crystal Fc‐Cz in the crystalline state, leading to a change of polarity, and thereby an enhanced dielectric constant. This work demonstrates a new artificial organic small molecule for high‐performance tactile sensors, indicating its great potential for developing low‐cost flexible wearable sensors.

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Optical, vibrational, NBO, first-order molecular hyperpolarizability and Hirshfeld surface analysis of a nonlinear optical chalcone

Cited by 88 publications

References 30 publications

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative

Synthesis, Structural Characterizations, and Quantum Chemical Investigations on 1-(3-Methoxy-phenyl)-3-naphthalen-1-yl-propenone

Stimuli‐Responsive Materials from Ferrocene‐Based Organic Small Molecule for Wearable Sensors

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