X–ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex

Demi̇rci̇oğlu, Zeynep; Uzun, Serap; Macit, Mustafa; Dege, Necmi

doi:10.1016/j.molstruc.2020.127874

Cited by 4 publications

(2 citation statements)

References 35 publications

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“…These smaller energy gap results from the substitution of an strong donor with fused rings inside the structures [56, 57]. The ICT from donor to acceptor groups through a π‐conjugated path is associated by a very small energy gap [58]. As a result, the compounds are appropriate for optoelectronic applications [59].…”

Section: Resultsmentioning

confidence: 99%

An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response

Zainuri

Abdullah

Bakar

et al. 2023

Int J of Quantum Chemistry

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The significance of the anthracene moiety on nonlinear optical (NLO) characteristics is thoroughly examined. The presence of strong electron donor and acceptor groups, large and prolonged conjugation transfer axis, amplifies the push–pull action and increases NLO responses. The values of χ3 obtained for AC derivatives are considerably larger (10−3 esu), indicating that they accurately reflect NLO reactions. According to the optical limiting (OL) investigation, AC has a strong limiting behavior with action beginning at 1.6 KW/cm2. The relationship between transmittance and intensity has demonstrated their potential use in OL applications. Nonlinear optical studies show that all conjugated anthracene chalcones are potential materials for OL devices.

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Section: Resultsmentioning

confidence: 99%

An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response

Zainuri

Abdullah

Bakar

et al. 2023

Int J of Quantum Chemistry

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“…The I and A can be expressed using the HOMO and LUMO orbital energies as I = –E HOMO and A = –E LUMO , respectively. The HOMO–LUMO energy gap reflects the chemical activity of the molecule, and a small energy gap is associated with specific intramolecular charge transfer from the donor to the acceptor via a π-conjugated path [ 53 ]. The energy gap determines the chemical reactivity, optical polarizability, and chemical hardness [ 54 ].…”

Section: Resultsmentioning

confidence: 99%

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

et al. 2021

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The Ultraviolet-visible (UV-Vis) spectra indicate that anthracenyl chalcones (ACs) have high maximum wavelengths and good transparency windows for optical applications and are suitable for optoelectronic applications owing to their HOMO–LUMO energy gaps (2.93 and 2.76 eV). Different donor substituents on the AC affect their dipole moments and nonlinear optical (NLO) responses. The positive, negative, and neutral electrostatic potential regions of the molecules were identified using molecular electrostatic potential (MEP). The stability of the molecule on account of hyperconjugative interactions and accompanying charge delocalization was analyzed using natural bond orbital (NBO) analysis. Open and closed aperture Z-scans were performed using a continuous-wave frequency-doubled diode-pumped solid-state (DPSS) laser to measure the nonlinear absorption and nonlinear refractive index coefficients, respectively. The valley-to-peak profile of AC indicated a negative nonlinear refractive index coefficient. The obtained single crystals possess reverse saturation absorption due to excited-state absorption. The structural and nonlinear optical properties of the molecules have been discussed, along with the role of anthracene substitution for enhancing the nonlinear optical properties. The calculated third-order susceptibility value was 1.10 x10-4 esu at an intensity of 4.1 kW/cm2, higher than the reported values for related chalcone derivatives. The NLO response for both ACs offers excellent potential in optical switching and limiting applications.

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Synthesis, crystal structure, DFT studies, Hirshfeld surface analysis and drug delivery performance of bis(2-chloro-4,6-diaminopyrimidine)copper(II)-dichloride

Yağcı

Kansız

Özcandan

2021

Journal of Molecular Structure

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X–ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex

Cited by 4 publications

References 35 publications

An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response

An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Synthesis, crystal structure, DFT studies, Hirshfeld surface analysis and drug delivery performance of bis(2-chloro-4,6-diaminopyrimidine)copper(II)-dichloride

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