研究目的
To investigate the growth, physico-chemical properties, density functional theory, and anti-microbial studies of a new organic acentric NLO crystal: Bis(2-aminobenzimidazolium) phthalate (B2ABP).
研究成果
The B2ABP single crystal exhibits excellent optical, mechanical, dielectric, and NLO properties with high SHG efficiency and thermal stability. It also shows promising anti-microbial activity, making it a potential candidate for optoelectronic and biological applications. Future studies could focus on device fabrication and enhanced biological efficacy.
研究不足
The study is limited to the specific crystal B2ABP and its properties; potential limitations include the use of specific equipment and conditions that may not be generalizable. Optimization could involve exploring other growth methods or scaling up for industrial applications.
1:Experimental Design and Method Selection:
The study involved growing B2ABP single crystals using solvent evaporation method, followed by characterization using various techniques including X-ray diffraction, FT-IR, Raman, NMR, UV-Vis-NIR, photoluminescence, Vickers microhardness, etching, dielectric measurements, SHG efficiency, laser damage threshold, TG-DTA, and DFT calculations for HOMO-LUMO and hyperpolarizability. Anti-microbial activity was assessed using broth dilution, antibiotic sensitivity assay, and motility test.
2:Sample Selection and Data Sources:
Commercially available 2-aminobenzimidazole (Sigma Aldrich) and phthalic acid (Alfa-Aesar) were used in a 2:1 ratio dissolved in methanol. Crystals were grown and purified by recrystallization.
3:List of Experimental Equipment and Materials:
Instruments included Enraf-Nonius CAD4 diffractometer, PAN analytical X-pert pro diffractometer, Shimadzu spectrometer, Lab RAM HR 800 Raman spectrometer, Bruker 300 MHz NMR spectrometer, Shimadzu UV-Vis-NIR spectrophotometer, Perkin Elmer spectrofluorometer (Model: LS 45), MATSUZAWA MMTX-7 series hardness tester, Carl Zeiss optical microscope, HIOKI 3532-50 LCR meter, Q-switched Nd:YAG laser, Exstar 6000 TG-DTA instrument, and Gaussian 03 software. Materials included methanol, KBr pellets, Deuterated DMSO, Mueller Hinton Broth, and silver paste.
4:Experimental Procedures and Operational Workflow:
Synthesis involved mixing solutions, stirring, evaporation, and crystal growth over 25 days. Characterization steps included XRD for structure confirmation, spectroscopic analyses for functional groups and structure, optical measurements for transmittance and emission, mechanical testing for hardness, etching for defect analysis, dielectric studies at various frequencies and temperatures, SHG and laser damage measurements, thermal analysis, DFT calculations, and biological assays for anti-microbial activity.
5:Data Analysis Methods:
Data were analyzed using Mercury software for XRD indexing, Gaussian 03 for DFT calculations, and standard formulas for optical band gap, hardness, SHG efficiency, laser damage threshold, and other parameters. Statistical analysis was performed in triplicate for biological assays.
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Bruker 300 MHz NMR spectrometer
300 MHz
Bruker
NMR spectral analysis
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Perkin Elmer spectrofluorometer
LS 45
Perkin Elmer
Photoluminescence studies
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2-aminobenzimidazole
Sigma Aldrich
Raw material for synthesizing B2ABP crystal
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phthalic acid
Alfa-Aesar
Raw material for synthesizing B2ABP crystal
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Enraf-Nonius CAD4 diffractometer
CAD4
Enraf-Nonius
Single crystal X-ray diffraction analysis
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PAN analytical X-pert pro diffractometer
X-pert pro
PAN analytical
Powder X-ray diffraction analysis
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Shimadzu spectrometer
Shimadzu
FT-IR analysis
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Lab RAM HR 800
HR 800
Lab RAM
Raman spectroscopic analysis
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Shimadzu UV-Vis-NIR spectrophotometer
Shimadzu
UV-Vis-NIR spectral analysis
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MATSUZAWA MMTX-7 series hardness tester
MMTX-7
MATSUZAWA
Vickers microhardness test
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Carl Zeiss optical microscope
Carl Zeiss
Examination of etched surfaces
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HIOKI 3532-50 LCR meter
3532-50
HIOKI
Dielectric studies
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Q-switched Nd:YAG laser
SHG efficiency and laser damage threshold measurements
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Exstar 6000
6000
Exstar
TG-DTA studies
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Gaussian 03
03
Gaussian
DFT calculations for HOMO-LUMO and hyperpolarizability
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