Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

Ahmad, Muhammad; Khalid, Muhammad; Shaheen, Muhammad; Tahir, Muhammad Nawaz; Khan, Muhammad Usman; Braga, Ataualpa Albert Carmo; Shad, Hazoor Ahmad

doi:10.1016/j.jpcs.2017.12.054

Cited by 85 publications

(36 citation statements)

References 37 publications

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“…The development of nonlinear optical (NLO) materials has attracted signicant interest in fundamental and applied research. 1 Both theoretical and experimental communities [2][3][4] have largely been investigating NLO materials due to their promising applications in different elds, including nuclear science, medicine, chemical dynamics, solid-state physics, materials science, surface interface studies and biophysics. 5 Moreover, NLO materials have also gained notable signicance in different technologies, such as optical computing, dynamic image processing and optical communication.…”

Section: Introductionmentioning

confidence: 99%

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

et al. 2020

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Section: Introductionmentioning

confidence: 99%

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

et al. 2020

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“…The versatile utility of NLO materials in telecommunication sector and optoelectronic technologies opens up the area of immense research towards probing excellent NLO materials. The scientists working in the experimental and computational fields of material sciences, chemistry and physics are playing their part towards the development of NLO materials through collaborating endeavors on account of their utilization in higher data rates, electro-optic modulation for data storage, better optical signal processing, harmonic generation and frequency mixing in valuable technologies of optical communication [45,46,47]. The quantum chemical calculations involving the concepts related to polarizability ( α ) and hyperpolarizability ( β ) are very helpful in understanding the structure–property relations of a molecule related to its NLO character.…”

Section: Resultsmentioning

confidence: 99%

Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations

Khalid

Hussain

et al. 2019

Molecules

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Herein, we report the quantum chemical results based on density functional theory for the polarizability (α) and first hyperpolarizability (β) values of diacetylene-functionalized organic molecules (DFOM) containing an electron acceptor (A) unit in the form of nitro group and electron donor (D) unit in the form of amino group. Six DFOM 1–6 have been designed by structural tailoring of the synthesized chromophore 4,4′-(buta-1,3-diyne-1,4-diyl) dianiline (R) and the influence of the D and A moieties on α and β was explored. Ground state geometries, HOMO-LUMO energies, and natural bond orbital (NBO) analysis of all DFOM (R and 1–6) were explored through B3LYP level of DFT and 6-31G(d,p) basis set. The polarizability (α), first hyperpolarizability (β) values were computed using B3LYP (gas phase), CAM-B3LYP (gas phase), CAM-B3LYP (solvent DMSO) methods and 6-31G(d,p) basis set combination. UV-Visible analysis was performed at CAM-B3LYP/6-31G(d,p) level of theory. Results illustrated that much reduced energy gap in the range of 2.212–2.809 eV was observed in designed DFOM 1–6 as compared to parent molecule R (4.405 eV). Designed DFOM (except for 2 and 4) were found red shifted compared to parent molecule R. An absorption at longer wavelength was observed for 6 with 371.46 nm. NBO analysis confirmed the involvement of extended conjugation and as well as charge transfer character towards the promising NLO response and red shift of molecules under study. Overall, compound 6 displayed large <α> and βtot, computed to be 333.40 (a.u.) (B3LYP gas), 302.38 (a.u.) (CAM-B3LYP gas), 380.46 (a.u.) (CAM-B3LYP solvent) and 24708.79 (a.u.), 11841.93 (a.u.), 25053.32 (a.u.) measured from B3LYP (gas), CAM-B3LYP (gas) and CAM-B3LYP (DMSO) methods respectively. This investigation provides a theoretical framework for conversion of centrosymmetric molecules into non-centrosymmetric architectures to discover NLO candidates for modern hi-tech applications.

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“…Recently, the demand for more efficient optoelectronic materials has skyrocketed. Numerous theoretical and experimental research groups focus on the development of nonlinear optical (NLO) materials [ 1 , 2 , 3 , 4 , 5 , 6 ] owing to their overwhelming potential in photonic-based technologies [ 7 , 8 ], including two-photon excitation fluorescence imaging [ 9 ], multidimensional optical-based data storage devices [ 10 ], optical communication [ 11 ], and numerous other optical devices [ 12 ]. Studies have also reported different NLO active materials, including molecular dyes and organic and inorganic polymers, as well as nanomaterials [ 13 , 14 , 15 , 16 , 17 ].…”

Section: Introductionmentioning

confidence: 99%

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

et al. 2021

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Organic materials development, especially in terms of nonlinear optical (NLO) performance, has become progressively more significant owing to their rising and promising applications in potential photonic devices. Organic moieties such as carbazole and quinoline play a vital role in charge transfer applications in optoelectronics. This study reports and characterizes the donor–acceptor–donor–π–acceptor (D–A–D–π–A) configured novel designed compounds, namely, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1. We further analyze the structure–property relationship between the quinoline–carbazole compounds for which density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were performed at the B3LYP/6-311G(d,p) level to obtain the optimized geometries, natural bonding orbital (NBO), NLO analysis, electronic properties, and absorption spectra of all mentioned compounds. The computed values of λmax, 364, 360, and 361 nm for Q3, Q4, and Q5 show good agreement of their experimental values: 349, 347, and 323 nm, respectively. The designed compounds (Q3D1–Q5D1) exhibited a smaller energy gap with a maximum redshift than the reference molecules (Q3–Q5), which govern their promising NLO behavior. The NBO evaluation revealed that the extended hyperconjugation stabilizes these systems and caused a promising NLO response. The dipole polarizabilities and hyperpolarizability (β) values of Q3D1–Q3D3, Q4D1-Q1D2, and Q5D1 exceed those of the reference Q3, Q4, and Q5 molecules. These data suggest that the NLO active compounds, Q3D1–Q3D3, Q4D1–Q1D2, and Q5D1, may find their place in future hi-tech optical devices.

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Synthesis and XRD, FT-IR vibrational, UV–vis, and nonlinear optical exploration of novel tetra substituted imidazole derivatives: A synergistic experimental-computational analysis

Cited by 85 publications

References 37 publications

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

Electron Donor and Acceptor Influence on the Nonlinear Optical Response of Diacetylene-Functionalized Organic Materials (DFOMs): Density Functional Theory Calculations

Key Electronic, Linear and Nonlinear Optical Properties of Designed Disubstituted Quinoline with Carbazole Compounds

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