Synthesis, structural, optical and thermal properties of N-methyl–N-aryl benzamide organic single crystals grown by a slow evaporation technique

Prabukanthan, P.; Lakshmi, R.; Harichandran, G.; Kumar, C. Sudarsana

doi:10.1016/j.molstruc.2017.11.075

Cited by 26 publications

(7 citation statements)

References 10 publications

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“…Table 4 summarizes selected bond lengths and angles for 1. The C-N and C O bond lengths in the amide group are in the expected range and are in agreement with similar values in the literature (Kos ¸ar Kırca et al, 2018Kırca et al, , 2020C ¸akmak et al, 2016;Demir et al, 2015;Sonar et al, 2012;Hennig et al, 2009;Prabukanthan et al, 2018).…”

Section: Figuresupporting

confidence: 91%

Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity

Çakmak¹,

Kırca²,

Veyisoglu³

et al. 2022

Acta Crystallogr C Struct Chem

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A thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carboxamide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, 1H NMR, and 13C NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single-crystal X-ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P21/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second-order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for antimicrobial activity against eight microorganisms consisting of Gram-negative bacteria, Gram-positive bacteria and fungi. The compound showed good antimicrobial activity against the eight tested microorganisms. This suggests that the compound merits further study for potential pharmacological and medical applications.

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Section: Figuresupporting

confidence: 91%

Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity

Çakmak¹,

Kırca²,

Veyisoglu³

et al. 2022

Acta Crystallogr C Struct Chem

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“…For quite a while, optical materials used to be latent in organic materials for frequencies transformation or electronic Opto-adjustments [1]. Because there is no p-electron delocalization in inorganic NLO synthon, they exhibit excellent mechanical and thermal stability but have mild optical susceptibilities [2]. Yet, more as of late organic molecular materials have likewise been utilized for dynamic NLO segments.…”

Section: Introductionmentioning

confidence: 99%

“…The charge transfer between functional groups gives donor-acceptor complexes a high level of polarity [7]- [9]. Organic crystals are frequently shaped by frail Vander Waals and hydrogen bonds prompting a serious level of delocalization [2]. Benzothiazole, a heterocyclic molecule, is being used in research as a starting material for the aggregation of larger, generally bioactive structures.…”

Section: Introductionmentioning

confidence: 99%

Synthesis, Crystal Growth, Crystal Arrangement, Optical, Thermal, NLO and Biological Investigations of Heterocyclic Compounds of N-(1,3-benzothiazol-2-yl)benzamide and N-(1,3-benzothiazol-2-yl)-2-fluorobenzamide

Raveendiran¹,

Prabukanthan²

2021

EJENG

Self Cite

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Heterocyclic organic nonlinear optical materials of N-(1,3-benzothiazol-2-yl)benzamide [2-BTBA] and N-(1,3-benzothiazol-2-yl)-2-fluorobenzamide [2-BTFBA] were orchestrated by benzoylation of 2-aminobenzothiazole utilizing subbed benzoyl chloride. The orchestrated mixtures2-BTBA and 2-BTFBA molecular ion peaks at 253.9 & 272 were affirmed by GC-MS. The grown single crystals of 2-BTBA and 2-BTFBA were developed by slow evaporation method at room temperature with a combination of ethyl acetate & methanol as dissolvable. The X-ray diffraction investigations of equally 2-BTBA & 2-BTFBA crystal have a monoclinic framework with space group P21/n individually. The FT-IR spectra of 2-BTBA and 2-BTFBA show absorption peaks at 1670 and 1660 cm-1, indicating the presence of carbonyl functional group vibration modes in the molecules. UV–Vis spectra show a awesome absorbance band at 303 & 300 nm for 2-BTBA and 2-BTFBA molecules, respectively. The number of protons and carbons were predicted using 1H and 13C NMR spectrum studies. TGA and DTA analyses confirmed the various stages of disintegration of the produced crystals, and they are thermally stable up to 403 K and 333 K for 2-BTBA and 2-BTFBA, respectively. The zone of hindrance method was used to test the antibacterial and antifungal activities of produced single crystals using amphotericin-B and ciprofloxacin as standards. The outcomesprove that the incorporated mixtures display prevalent anti-fungal and antibacterial activity. The non-linear efficiency was affirmed by Kurtz- Perry concentrates trategy for 2-BTBA and 2-BTFBA crystals with the SHG proficiency 2.28 and 2.83 times more prominent than that of potassium dihydrogen phosphate [KDP].

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“…It is thermally stable up to 483 and 503 K. Second-harmonic generation (SHG) productivity was calculated by the Kurtz-Perry powder method, which is 1.55 and 1.7 times as that of potassium dihydrogen phosphate. Prabukanthan et al [15] have analysed N-methyl-4-nitrobenzenamine, N-methyl-N-(4-nitrophenyl)benzamide, 4-fluoro-N-methyl-N-(4-nitrophenyl)benzamide and 4-methoxy-N-methyl-N-(4nitrophenyl)benzamide single crystals through the slow evaporation solution progress. In these crystal structures, thermal analysis was 570 K and the efficiency of SHG was 2.25 times higher than the potassium dihydrogen phosphate (KDP) crystal.…”

Section: Introductionmentioning

confidence: 99%

Investigation on single crystal by tartaric acid–barium chloride: growth and characterization of novel NLO materials

Shanmugan

Saravanan²,

Chithambaram

et al. 2020

Bull Mater Sci

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The progress of single crystal followed by C 4 H 6 O 6 (tartaric acid) and BaCl 2 (barium chloride) (TABC; thirdorder nonlinear optics semi-organic) was synthesized with slow evaporation method using distilled water at room temperature. TABC single crystal was introduced into various characterizations like X-ray diffraction to determine inter atomic cell parameter values. The samples are crystalline structure of monoclinic, which have space group of P 2 . The functional groups of the current material are identified using FT-IR spectrum. Optical parameters like transparency, energy bandgap and Urbach energy have been determined using UV-vis-NIR spectrum. The thermal stability of the material was investigated by differential scanning calorimeter analysis. The mechanical property was studied using Vickers microhardness test. The surface morphology of the material was determined by scanning electron microscope technique. The change in dielectric behaviour of TABC with respect to the function of frequency at various temperatures has been keenly absorbed and discussed. The third-order nonlinear optical parameters were measured using Z-scan analyses.

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Synthesis, structural, optical and thermal properties of N-methyl–N-aryl benzamide organic single crystals grown by a slow evaporation technique

Cited by 26 publications

References 10 publications

Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity

Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity

Synthesis, Crystal Growth, Crystal Arrangement, Optical, Thermal, NLO and Biological Investigations of Heterocyclic Compounds of N-(1,3-benzothiazol-2-yl)benzamide and N-(1,3-benzothiazol-2-yl)-2-fluorobenzamide

Investigation on single crystal by tartaric acid–barium chloride: growth and characterization of novel NLO materials

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