Crystal growth, Hirshfeld surface analysis, DFT study and third order NLO studies of thiourea 4 dimethyl aminobenzaldehyde

Sathiya, S.; Senthilkumar, M.; Raja, C. Ramachandra

doi:10.1016/j.molstruc.2018.11.067

Cited by 17 publications

(7 citation statements)

References 13 publications

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“…While the Cu(II) complex surface displayed the following fingerprints: O‐‐‐H (36.3%), S‐‐‐H (1.6%), and Cu‐‐‐H (0.3%). [ 37 ] An effective contribution was appeared from O and Cl atoms in surface contact property.…”

Section: Resultsmentioning

confidence: 99%

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: Resultsmentioning

confidence: 99%

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

View full text Add to dashboard Cite

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“…Commonly, the great impact of carbon and oxygen atoms specifically in molecular contact was clearly noticed with all crystals. For example, the crystal packing of Bi(III)‐complex displayed the following elemental contribution C−H(4.5 %), O−H(7.0 %) and Bi−H(6.4 %), while the crystal packing of Sb(III) complex displayed N−H(0.4 %), C−H(3.5 %) and O−H(8.9 %) [28] …”

Section: Resultsmentioning

confidence: 99%

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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“…Some good quality seed crystals were harvested within a short span of 5 days and those crystals were hung in the parent solution for obtaining the bulk crystals of required dimension. Large crystals of dimension 10*4*3 mm 3 (Fig. 2b) were harvested within 2 weeks and this superior optical quality bulk crystal was subjected for different linear and non-linear optical characterizations.…”

Section: Crystal Growthmentioning

confidence: 99%

“…Here the theoretical approaches of Penn gap analysis and Clausius-Mosotti relation is incorporated to obtain electronic polarizability (α) for MADNBA crystal in the high frequency region [46]. The various non-linear parameters are derived purely based on the empirical formula of MADNBA crystal, whose M = 319.27 g/mol, ρ = 2.17 g/cm 3 and total number of valence electrons (z) = 126. Using the above mentioned characteristics, plasma energy can be measured via the formula;…”

Section: Determination Of Solid State Parametersmentioning

confidence: 99%

“…Recent research reveals that, organic materials with aromatic rings having less optical absorption, large band gap, high thermal as well as mechanical stability, less fast response with tailor-made flexibility and higher order of nonlinearity find wide applications in high resolution spectroscopy, laser printing, remote sensing, chemical and biological species detection and optical communication systems [1,2]. Among those, material exhibiting high optical nonlinearity is considered to be a promising aspirant due to its potential usage in nonlinear optical technologies demanding low power laser systems [3,4]. The synthesis and growth of such nonlinear optical materials seems to be a challenge in the fast developing fields of optoelectronics and photonics [5][6][7].…”

Section: Introductionmentioning

confidence: 99%

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Growth, linear- nonlinear optical studies and quantum chemistry formalism on an organic NLO crystal for opto-electronic applications: experimental and theoretical approach

et al. 2020

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An organic non-linear optical material of 4-methylanilinium 3,5-dinitrobenzoate (MADNBA) was synthesized and crystals of MADNBA were grown by employing slow evaporation solution growth technique. The crystal structure was confirmed from Single crystal XRD. Grown crystals were characterized by Powder XRD, UV-Vis-NIR, Photoluminescence and Laser damage threshold measurement studies. Infrared spectroscopy, thermal analysis and microhardness measurement were performed to study the molecular vibration, thermal behaviour and mechanical stability of the grown crystal. Dielectric studies have been performed to evaluate various solid state parameters. From the Kurtz Perry powder technique, it was found that Second harmonic generation efficiency of the obtained compound is 10 times that of the standard potassium dihydrogen phosphate. Z-Scan technique was also carried out to investigate the non-linear activity and optical limiting behaviour of MADNBA crystal. Computational analysis performed upon the optimized geometry of MADNBA molecule using Density Functional Theory confirmed the experimentally determined quantities under a strong theoretical background. Frontier molecular orbital analysis and molecular electrostatic potential analysis were carried out. The non-linear character of the compound was also determined by computing various non-linear optical parameters like dipole moment, polarizability and hyperpolarizability. The first order hyperpolarizability (β) value of the MADNBA molecule was evaluated to be 8 times that of the standard urea molecule. Based on these results, it could be proposed that MADNBA material serves as a potential candidate for frequency doubling, optical limiting and photonic applications in optoelectronics domain.

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Crystal growth, Hirshfeld surface analysis, DFT study and third order NLO studies of thiourea 4 dimethyl aminobenzaldehyde

Cited by 17 publications

References 13 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

Growth, linear- nonlinear optical studies and quantum chemistry formalism on an organic NLO crystal for opto-electronic applications: experimental and theoretical approach

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