Synthesis, structure, NBO, Hirshfeld surface, NMR, HOMO-LUMO, UV, photoluminescence, z scan, vibrational and thermal analysis of piperazinedi-ium tetrakis (μ2‑chloro)-diaqua-dichloro-di-cadmium single crystal

John, Nimmy L.; Abraham, Sunila; George, Jesby; Karuppasamy, P.; Senthilpandian, M.; Ramasamy, P.; Vinitha, G.

doi:10.1016/j.molstruc.2022.132685

Cited by 15 publications

(2 citation statements)

References 50 publications

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“…The yellow colour corresponds to the oxygen atom. From the electrostatic potential study, we can establish that the crystal can have molecular interactions and include the most electrophilic and nucleophilic attacks [51] …”

Section: Resultsmentioning

confidence: 99%

Preparation, Crystal Structure, Physico‐chemical and Nonlinear Optical Properties of a New D‐π‐A Centrosymmetric Stilbazolium Framework of 4‐[2‐(3hydroxy‐phenyl)‐vinyl]‐1‐methyl‐pyridinium iodide (HMPI)

Nandhini,

Kalainathan

2024

ChemistrySelect

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New organic Stilbazolium cation Salt of 4‐[2‐(3 hydroxy‐phenyl)‐vinyl]‐1‐methyl‐pyridinium iodide (HMPI), which was obtained through solvent evaporation solution growth. The crystal structure was proved via the SC‐XRD technique. Its outcome reveals that the HMPI crystallised in a centrosymmetric pattern (P121/n1) and monoclinic crystal system. The compositional analysis was performed via 1H NMR and 13C NMR. The FT‐IR spectrum was used to determine the vibrational mode of the different molecular groups present in the material. The intermolecular interactions in the crystal structure were studied using Hirshfeld surface analysis. The molecular orbital energies (HOMO‐LUMO) and molecular electrostatic potential (MESP) were estimated using the Gaussian program with the density functional theory (DFT) method. The linear optical study revealed the transmittance percentage, lower cut‐off wavelength, and energy band gap for HMPI crystal. In the photoluminescence study, a green colour broad emission peak is observed at 521 nm. TG and DTA measured the thermal behaviour of grown HMPI crystal. Chemical etching and atomic force microscopy (AFM) experiments were used to report the surface properties of grown HMPI crystal. The Z‐scan technique, a He−Ne continuous wave laser at 632.8 nm used to measure the third‐order nonlinear optical susceptibility of the HMPI crystal. The Z scan approach reveals a saturable absorption and self‐defocusing nature of the title crystal.

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Section: Resultsmentioning

confidence: 99%

Preparation, Crystal Structure, Physico‐chemical and Nonlinear Optical Properties of a New D‐π‐A Centrosymmetric Stilbazolium Framework of 4‐[2‐(3hydroxy‐phenyl)‐vinyl]‐1‐methyl‐pyridinium iodide (HMPI)

Nandhini,

Kalainathan

2024

ChemistrySelect

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“…The HOMO-LUMO energies of a molecule play a crucial role in determining various molecular characteristics, including molecule dipole moment, chemical reactivity, certain structural and physical properties, stability, UV-Visible spectra, chemical processes, and optoelectronic capabilities. [46] Additionally, it provides data affecting the electronic transport characteristics and offers insights into the locations of the highest reactivity inside πsystems during chemical reactions. [47] The proposal of drug design and potential ecotoxicological characteristics of pharmacological molecules and new chemical reactivity indicators has been based on the utilization of HOMO and LUMO orbital energies.…”

Section: Homo-lumo Analysismentioning

confidence: 99%

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Elangovan,

Sowrirajan,

Arumugam

et al. 2024

ChemistrySelect

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A new class of (N‐(pyrimidin‐2‐yl)‐4‐((1,7,7‐trimethylbicyclo [2.2.1] heptan‐2‐ylidene) amino) benzenesulfonamide (CDA) was synthesized from commercially available camphor and sulfadiazine. The synthesized Schiff‐base was characterized by FT‐IR, 1H and 13C NMR spectroscopic analyses. The HOMO, LUMO, MEP, chemical reactivity parameters, and NBO were calculated using the WB97XD/cc‐pVDZ basis set. For better understanding, the electronic absorption and emission of the compound were recorded using UV‐Vis and fluorescence spectra. Molecular docking simulations were investigated between ligand (compound) and target protein. The computational results correlate well with observed values. The frontier molecular orbital energy gap (3.78 eV) revealed that the studied molecule has higher polarizability and chemical reactivity with lower kinetic stability. In addition, compound showed the highest binding score −5.72 kcal/mol, which was confirmed by a molecular docking simulation.

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Crystal structure, Hirshfeld surface, physicochemical and nonlinear optical characteristics of a new stilbazolium crystal of (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI) crystal

Krishnan,

Sivaperuman

2024

J Mater Sci: Mater Electron

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Synthesis, structure, NBO, Hirshfeld surface, NMR, HOMO-LUMO, UV, photoluminescence, z scan, vibrational and thermal analysis of piperazinedi-ium tetrakis (μ2‑chloro)-diaqua-dichloro-di-cadmium single crystal

Cited by 15 publications

References 50 publications

Preparation, Crystal Structure, Physico‐chemical and Nonlinear Optical Properties of a New D‐π‐A Centrosymmetric Stilbazolium Framework of 4‐[2‐(3hydroxy‐phenyl)‐vinyl]‐1‐methyl‐pyridinium iodide (HMPI)

Preparation, Crystal Structure, Physico‐chemical and Nonlinear Optical Properties of a New D‐π‐A Centrosymmetric Stilbazolium Framework of 4‐[2‐(3hydroxy‐phenyl)‐vinyl]‐1‐methyl‐pyridinium iodide (HMPI)

Synthesis, vibrational analysis, absorption and emission spectral studies, topology and molecular docking studies on sulfadiazine derivative

Crystal structure, Hirshfeld surface, physicochemical and nonlinear optical characteristics of a new stilbazolium crystal of (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI) crystal

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