Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration

Khan, Bushra; Khalid, Muhammad; Shah, Muhammad Raza; Tahir, Muhammad Nawaz; Asif, Hafiz Muhammad; Aliabad, H. A. Rahnamaye; Hussain, Ajaz

doi:10.1016/j.molstruc.2019.127140

Cited by 20 publications

(7 citation statements)

References 71 publications

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“…The lower values of η and μ implied that the molecule possesses lower stability and better reactivity which is also described by the higher value of softness (S). These findings explain the suitability of polymer P1 for charge transfer reactions [34].…”

Section: B Frontier Molecular Orbital (Fmo) Analysissupporting

confidence: 55%

Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application

Vishnumurthy¹,

Girish²,

Adhikari

2020

SN Appl. Sci.

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A new donor-acceptor configured π-conjugated polymer P1 with alkoxy pendant groups having cyclic diimide and thiophene core moieties in polymer backbone were efficiently synthesized via polycondensation reaction. The incorporation of cyclic diimide in polymer increased the rigidity and thermal stability of polymer backbone aided by its high T g value. These chromophores assisted in reducing the steric interaction of bulky alkoxy pendants which supported lowering the bandgap. The donor and acceptor moieties along with π spacers were particularly chosen to enhance the π-conjugation length in the polymer thereby increasing its nonlinear optical absorption i.e. two-photon absorption. The various structure-property relationships of the polymer were characterized by UV-Vis absorption, fluorescence emission, cyclic voltammetry, and density functional theory studies. The molecular nonlinear properties were theoretically evaluated through the calculation of polarizabilities and hyperpolarizabilities using time-dependent Hartree-Fock method. The polymer showed enhanced effective two-photon absorption with an absorption coefficient (eff) of 2.031 × 10 −10 m/W obtained from open aperture Z-scan analysis which is in good agreement with theoretical study.

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Section: B Frontier Molecular Orbital (Fmo) Analysissupporting

confidence: 55%

Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application

Vishnumurthy¹,

Girish²,

Adhikari

2020

SN Appl. Sci.

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“…The enhancing trend of potential is: red < orange < yellow < green < blue. 45,46 The MEP plot displayed that most of the red color is on oxygen atoms, which showed the probability of electrophilic attack. Although most of the green and blue bands which elucidate positive potential are positioned on carbon and hydrogen atoms that are efficient for nucleophilic reactions.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

et al. 2022

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“…These materials are extremely beneficial in the field of telecommunications [ 1 ], optical computing [ 2 ], laser technology [ 3 ], optoelectronics [ 4 ] and photonic devices [ 5 ]. Almost all NLO materials have possessed direct relation between optical properties and intensity of incident light [ 6 ]. Many schemes have been applied in designing new and improved materials that exhibit excellent NLO response [ 7 ].…”

Section: Introductionmentioning

confidence: 99%

Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective

Khalid¹,

Khan²,

Shafiq³

et al. 2023

Heliyon

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Synthetic, spectroscopic, SC-XRD and nonlinear optical analysis of potent hydrazide derivatives: A comparative experimental and DFT/TD-DFT exploration

Cited by 20 publications

References 71 publications

Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application

Synthesis, physicochemical properties and computational study of donor–acceptor polymer for optical limiting application

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

Role of donors in triggering second order non-linear optical properties of non-fullerene FCO-2FR1 based derivatives: A theoretical perspective

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