Investigation on growth, physico-chemical properties, density functional theory and anti-microbial studies of a new organic acentric NLO crystal: Bis (2-aminobenzimidazolium) phthalate

• Published in: Materials science & engineering. B, Solid-state materials for advanced technology Vol. 240; pp. 106 - 115
• Main Authors: Kajamuhideen, M.S., Sethuraman, K., Sasikumar, P., Shakila, H.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 01.01.2019; Elsevier BV
• Subjects: 2-Aminobenzimidazole; Anti-microbial activity; Antiinfectives and antibacterials; Biological activity; Chemical properties; Crystal growth; Crystal structure; Crystals; Density functional theory; Diamond pyramid hardness; Dielectric; Emission analysis; Energy gap; Functional groups; Laser damage; Lattice parameters; Melting points; Microorganisms; Molecular orbitals; Molecular structure; NMR; Nuclear magnetic resonance; Organic chemistry; Photoluminescence; SHG; TG-DTA; X-ray diffraction; Yield point; X-ray diffraction; Anti-microbial activity; TG-DTA; SHG; Dielectric; 2-Aminobenzimidazole
• ISSN: 0921-5107; 1873-4944
• DOI: 10.1016/j.mseb.2019.01.012

[Display omitted] •B2ABP single crystal was grown by solvent evaporation method.•SHG efficiency is 1.9 times that of KDP crystal.•B2ABP crystal belongs to a soft material class.•First order hyperpolarizability value of B2ABP is 25 times greater than protocol urea.•B2ABP compound show good antimicrobial activity at low concentration. Highly transparent NLO crystal bis (2-aminobenzimidazolium) phthalate (B2ABP) was successfully grown by solvent evaporation method. The lattice parameters and crystalline nature were confirmed by X-ray diffraction studies. The FT-IR and Raman spectrum were used to assert the various functional groups present in title compound. NMR studies evidently portray the molecular structure of the grown crystals. A UV study shows the high transmittance range of B2ABP crystal. Photoluminescence study shows sharp emission peak. The mechanical stability of the grown crystal was investigated by Vickers microhardness test. Etching studies were carried for the grown crystal. The dielectric studies have been carried out as a function of frequency at different temperatures. SHG efficiency was found to be 1.9 times greater than that of standard KDP. Laser damage threshold value for B2ABP was found to be 2.2 GW/cm2. Melting point of B2ABP was studied by means of TG-DTA studies. HOMO-LUMO energy gap and first order hyperpolarizability value was theoretically predicted. The anti-microbial activity of B2ABP was determined.