Experimental and quantum chemical investigations of 4-bromoanilinium hydrogen phthalate crystal for optoelectronic applications

Anbarasan, Radhakrishnan; Eniya, Palaniyasan; Lakshmi, Muppudathi Anna; Sundar, Jeyaperumal Kalyana

doi:10.1088/2053-1591/ab31bb

Cited by 9 publications

(3 citation statements)

References 17 publications

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“…The electronic and structural characteristics of 4BAP were investigated using density functional theory calculations. The crystal structure's lattice parameters are a = 5.0752 (8), b = 7.0540 (11), c = 13.5360 (2), α = 91.073 (5), β = 90.991 (5) and γ = 105.052 (5) degrees, with 2 molecules per unit cell (Z = 2). The N-H• • • O type of hydrogen bond interactions prevailed in the crystal structure of 4BAP.…”

Section: Discussionmentioning

confidence: 99%

“…Due to a shortage of electrons in the N-H donor group, the positive charge on the hydrogen atom is enhanced, increasing the likelihood that it may interact with other atoms in the system. Organic derivatives with a significant number of π-electrons and diverse combinations of terminal electron donor and acceptor groups have thus been the focus of current research, owing to their high molecular hyperpolarizabilities and crystal stability [1,5,6].…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

et al. 2021

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The non-covalent interactions have an extensive impact on the physical, chemical and biological activity of materials. A new anilinium derivative, 4-bromoanilinium perchlorate (4BAP), has been synthesized, and its structure was determined by single-crystal X-ray diffraction analysis. The quantum chemical calculation tools are implemented to explore the electronic and structural properties of 4BAP. The lattice parameters of the crystal structure are a = 5.0752 (8), b = 7.0540 (11), c = 13.5360 (2) Å, α = 91.073 (5)°, β = 90.991 (5)° and γ = 105.052 (5)°, with 2 molecules per unit cell (Z = 2). In the crystal structure of 4BAP, N-H⋯O hydrogen bond interactions dominate. Along the b-axis, the molecules strongly interact through N1-H3⋯O4 hydrogen bonds, and the hydrogen bonding links the molecules into extended chains running along the b-axis. The more delocalized electrons around the aromatic ring may influence the nonlinear activity of the materials. NBO results suggested more electron delocalization around the aromatic ring, which suggests that the title molecule could be used for nonlinear optical applications. The feasible reactivity tendency was determined from the frontier molecular orbital (FMO) analysis. The H...H interactions account for 9.8% of the surface area, and the crystal structure can accommodate a higher fraction of hydrogen atoms. The calculated values of dipole moment, polarizability and first-order hyperpolarizability are 13.5028 D, 20.504 × 10−24 esu and 2.1218 × 10−30 esu, respectively.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

et al. 2021

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“…Due to the intra and intermolecular charge transfer of electrons from NH 2 to NO 2 group, the derivatives of the aniline and the nitro group are well recognized as effective NLO materials. In the area of communication technologies, the significance of organic materials exhibiting donor-acceptor piconjugation and having NLO properties is paramount for the design of devices [6,7].…”

Section: Introductionmentioning

confidence: 99%

Broadband terahertz absorption and Q-switching behavior of 5-chloro-2-nitroaniline (5C2NA) crystals

Singh,

Pramod

et al. 2024

J. Opt.

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Growth of transparent 5-chloro-2-nitroaniline (5C2NA) crystals was achieved through the slow evaporation technique. Analysis via X-ray diffraction (XRD) and Fourier Transform Infrared (FTIR) spectroscopy confirmed the crystalline nature of the organic crystals and revealing distinct molecular fingerprints of 5C2NA respectively. UV-VIS and Photoluminescence (PL) spectroscopy were employed to study the material's band gap and ground state absorption respectively. Thermogravimetric analysis (TGA) analysis indicated the stability of the grown crystals up to 211ºC. Dielectric measurements and Urbach plot suggested the presence of fewer defects in 5C2NA crystals. Time domain terahertz spectroscopy was utilized to observe the variation of absorption coefficient and refractive index in the terahertz frequency regime. Nonlinear optical effects such as saturable absorption (SA) and reverse saturable absorption (RSA), are pivotal in the development of all-optical logic gates. The transition between SA and RSA possesses a significant importance in optoelectronic applications. In this study, we investigate the 5C2NA crystal, revealing its ability to exhibit both SA and RSA under Z scan technique with varying pump intensities. The switching properties observed in 5C2NA can be harnessed for applications such as all-optical logic gates, rapid optical switching, optical limiting, mode storage, and more.

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Enhancing the SHG effect of zinc chloride-doped DAST single crystals: new potential materials for nonlinear optical device applications

Sivakumar

Anbarasan

Sundar

et al. 2020

J Mater Sci: Mater Electron

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Experimental and quantum chemical investigations of 4-bromoanilinium hydrogen phthalate crystal for optoelectronic applications

Cited by 9 publications

References 17 publications

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Synthesis, Crystal Structure, Density Functional Theory (DFT) Calculations and Molecular Orbital Calculations of 4-Bromoanilinium Perchlorate Single Crystal

Broadband terahertz absorption and Q-switching behavior of 5-chloro-2-nitroaniline (5C2NA) crystals

Enhancing the SHG effect of zinc chloride-doped DAST single crystals: new potential materials for nonlinear optical device applications

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