No abstract

No abstract

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].

No abstract

2-Fluoro-N,N-diphenylbenzamide (2FNNDPBA), a natural nonlinear optical (NLO) single crystal, was incorporated from diphenylamine utilizing 2-fluoro benzoyl chloride as a side chain. The single crystals were successfully developed by a slothful evaporation arrangement approach utilizing ethyl acetate as a dissolvable solvent at room temperature. The synthesized compound fragmented ion peak (m/z = 291) was affirmed by gas-chromatographic mass spectrometry investigation. The unit cell dimensions were assessed using single-crystal X-ray diffraction analysis, which reveals that the crystals possess the orthorhombic system with space group Pbca. The existence of proton and carbon in a compound was affirmed by 1H and 13C nuclear magnetic resonance. The functional groups therein of 2FNNDPBA have been identified from FT-IR and FT-Raman studies and amide carbonyl stretching frequency peak appeared at 1,662 cm−1. The lower cut-off wavelength of 2FNNDPBA is found to be 240 nm and the experimental and theoretical optical band gap was calculated as 3.21 and 3.1083 eV. The UV-Visible spectrum of 2FNNDPBA shows two high-flying peaks at 240 and 273 nm. Major weight losses were observed between 160°C and 275°C for the designated compound. The thermal property for 2FNNDPBA was estimated by thermogravimetric analysis/differential thermal analysis investigation, which shows immense thermal strength up to 171°C. Density functional theory method with Gaussian 09 software for theoretical investigations of 2FNNDPBA for Mulliken charge analysis, highest occupied molecular orbital–lowest-lying unoccupied molecular orbital, and molecular electrostatic potential properties has been analyzed. The SHG productivity was proved by Kurtz-Perry powder strategy and has an efficiency 2.22 times that of standard potassium dihydrogen phosphate. The laser damage threshold of 2FNNDPBA crystals was discovered to be 1.18 GW·cm−2. The hyperpolarizability simulations further show that the current material has an excellent NLO activity tendency. The melting point of the developed crystal is 158°C.