Molecular properties, crystal structure, Hirshfeld surface analysis and computational calculations of a new third order NLO organic crystal, 2-aminopyridinium benzilate

Madhankumar, S.; Muthuraja, P.; Dhandapani, M.

doi:10.1016/j.molstruc.2018.12.048

Cited by 38 publications

(7 citation statements)

References 28 publications

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“…[34] Broad red spot was observed in crystal contact surface of Co(II) complex. This and in accordance to van der Waal radii, a close contact between the surfaces of complex molecules in packing system [35] is strongly expected. This may refer to coordinating ligand which rich by donor sites (S, N, and O), which offer a great opportunity for closer contact.…”

Section: Crystal Packing Propertiessupporting

confidence: 79%

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

Refat

El‐Metwaly

Yamany

et al. 2020

Applied Organom Chemis

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A new thiosemicarbazide derivative ligand (HDCTS) was prepared from the reaction between 2,4-dinitrophenylhydrazine and 4-chlorophenyl isothiocyanate. Co(II) and Cu(II) complexes were synthesized from HDCTS derivative by electrochemical method to reach preferable yield in a safe environment. The new complexes as well as the original ligand were fully characterized to establish their chemical formulae. The spectral (infrared, Raman, mass, and ultraviolet-visible), analytical (elemental, thermogravimetric analysis [TGA], and cyclic voltammetry), and conformational techniques were implemented for characterization. According to spectral data and magnetic moments, the octahedral arrangement was proposed around metals through mono-negative bidentate mode of bonding. TGA discriminates and quantitatively evaluates the presence of water molecules within two complexes. Electrochemical study was interested for all new compounds and suggests the electrode couples to be close for quasi-reversible behavior. Elaborated conformational study was displayed to extract significant characteristics, which assert firstly on the mode of bonding inside the complexes. The perfect distribution of NH and CS groups inside the optimized structures facilitates their coordination as spectrally proposed. Crystal explorer program was used to investigate the degree of contact between molecules inside crystal packing systems. Effective contribution in surface contact feature was noticed from O and Cl atoms. A certified in silico study concerning the docking feature of new compounds against effective proteins in allergy and inflammation diseases was done. According to data exported, a promising anti-allergic or anti-inflammatory efficiency is expected strongly from Cu(II)-DCTS complex.

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Section: Crystal Packing Propertiessupporting

confidence: 79%

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

Refat

El‐Metwaly

Yamany

et al. 2020

Applied Organom Chemis

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“…Also, the contact strength inside the packing systems of Bi(III) and Sb(III) complexes, was supported by their high asphericity and reduced globularity (Table 4). Moreover, their statistical data were in parallel way to the above and supporting (Table 1S) [27] . On the other hand, 2D‐fingerprint plots (Figures 4&7S) were established according to elemental contribution in surface contact path.…”

Section: Resultsmentioning

confidence: 64%

Synthesis of Al(III), Bi(III), Sb(III), Sn(II) and Pb(II) Complexes Based on a Plant Auxin Hormone: Characterization; DFT, Pharmacokinetics and MOE‐Docking with Plant‐Cell Proteins

et al. 2021

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Series of complexes was prepared from some p‐block elements and indole‐3‐acetic acid (HIAA) as a plant hormone categorized from auxin class. Trivalent [Al(III), Bi(III)& Sb(III)] and divalent [Sn(II) & Pb(II)] ions, were used for complexation with indole‐3‐acetic acid. These complexes were analytically (elemental & EDX), spectrally (IR, Raman, UV‐Vis, SEM & XRD) and theoretically characterized. All complexes proposed having 1 : 2 molar ratio (M : L) through mono‐negative bi‐dentate binding mode. A tetrahedral geometry was proposed for Al(III) complex. While, the other complexes were suggested to be in distorted octahedral geometry due to presence of five bonds only and the sixth site inhabits by lone pair of electrons. Hirshfeld surface properties were obtained through Crystal explorer 3.1 software over structures oriented by VESTA package. The 3D‐crystals of Bi(III) and Sb(III) complexes displayed a noticeable red spots which point to the best contact site on their surfaces. Also, the conformational study reveals many physical characteristics that suggest the superiority of some complexes than the original ligand. Also, drug‐likeness outcomes clarify the lipophilic feature of Sn(II) and Pb(II) complexes. This feature may play a well bioactive behavior within living cells. Furthermore, pharmacokinetics as well as MOE‐docking simulation, were carried out versus 1lr5 & 3c6p proteins. Such proteins, were the co‐crystal forms of auxin‐class that act as hormone receiver inside plant cells. This study proposed the priority of Al(III), Sn(II) and Pb(II) complexes than the free hormone itself in the interaction with selected auxin proteins. We recommend these complexes for practical application in the field from specialist, they will improve the vital process within plant cells based on in‐silico results in this research.

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“…Many organic materials have π conjugated electrons in their structure, so they possess good molecular hyperpolarizability values. [ 80 ] The NLO behavior of the materials occurs due to the intermolecular charge transfer. The intermolecular charge transfer occurs when electrons are transferred from donor to acceptor, which produces molecular polarizability.…”

Section: Resultsmentioning

confidence: 99%

“…The β was determined from the relation [ 80 ] :

\begin{equation} \beta =\frac{2\sqrt{2}\Delta T}{{I}_{o}{L}_{\mathrm{eff}}}\left(\frac{m}{W}\right) \end{equation}

…”

Section: Resultsmentioning

confidence: 99%

Crystal Growth, Optical, Thermal, DFT and Z‐Scan Studies of Imidazolium Hydrogen Fumarate Crystal for Nonlinear Optical Applications

Chinnakannu,

Sankar,

Chandran

et al. 2024

Cryst. Res. Technol.

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Organic imidazolium hydrogen fumarate (IHF) crystals are grown using the slow evaporation method. The IHF has triclinic crystal structure. The 1H NMR spectrum has five chemical shifts for the IHF crystal. The band at 3155 cm−1 in IR occurs due to the presence of O─H stretching vibration of the IHF molecule. The bandgap value of the IHF crystal is determined to be 4.6 eV. The intense violet emission band is noted at 361 nm. The IHF crystal has thermal stability value of 179 °C. Hirshfeld surface is used to find out the different intermolecular interactions of the IHF crystal. The HOMO–LUMO energy gap is determined to be 4.70 eV. The hydrogen atoms have positive potential in the MEP analysis. The high stabilization energy of 56.81 kcal mol−1 is noticed for π*(C1─N7) → π*(C2─C3) interaction. The third‐order NLO susceptibility (χ(3)) of the IHF is 2.08934 × 10−9 esu.

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Molecular properties, crystal structure, Hirshfeld surface analysis and computational calculations of a new third order NLO organic crystal, 2-aminopyridinium benzilate

Cited by 38 publications

References 28 publications

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

Synthesis of Al(III), Bi(III), Sb(III), Sn(II) and Pb(II) Complexes Based on a Plant Auxin Hormone: Characterization; DFT, Pharmacokinetics and MOE‐Docking with Plant‐Cell Proteins

Crystal Growth, Optical, Thermal, DFT and Z‐Scan Studies of Imidazolium Hydrogen Fumarate Crystal for Nonlinear Optical Applications

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