| Title: |
Non-centro symmetric organic single crystal with NLO activity assembled by hydrogen bonding: 2-amino-6-methoxy benzothiazoleium picrate dimethyl sulphoxide solvate. |
| Authors: |
Ramesh, K. S.1,2 (AUTHOR), Munusamy, Saravanabhavan3 (AUTHOR) drmsbavan@gmail.com, Muhammad, Shabbir4 (AUTHOR), Algarni, Hamed5 (AUTHOR), Sekar, Marimuthu1 (AUTHOR) msekar966@gmail.com |
| Source: |
Optical & Quantum Electronics. Mar2024, Vol. 56 Issue 3, p1-26. 26p. |
| Subject Terms: |
*DIMETHYL sulfoxide, *SINGLE crystals, *MOLECULAR structure, *HYDROGEN bonding, *CRYSTAL structure, *KEGGIN anions |
| Abstract: |
New organic NLO material, 2-amino-6-methoxy benzothiazolium picrate dimethyl sulphoxide (ABTPA) molecular salt crystal was prepared and grown as single crystals. X-ray crystal structure determination shows that it has been crystallized into a non-centrosymmetric P21 space group of monoclinic system. The crystal structure as well as electronic spectral studies indicates the existence of charge transfer interactions. UV–Vis-DRS spectrum displayed almost 70% transparency in the visible window having lower cut-off 455 nm. The emission bands at 447 and 469 nm indicate the existence of violet and blue emissions in the photoluminescence emission spectrum. The existence of various functional groups was identified by vibrational spectroscopy. Crystal packing analysis illustrates the existence of strong intermolecular hydrogen bonds between the donor (D) and acceptor (A) moieties. SHG efficiency of the powder was determined with the use of Kurtz-Perry powder method. Moreover, DFT calculations have been carried out to examine molecular structures. In addition to comparing the optimized molecular geometry to experimental coordinates, UV–Visible spectra that were simulated were viewed as in good concurrence with the experiments. The NLO response properties were also assessed through estimation of molecular first and second hyperpolarizabilities. The density of states calculations was performed by projecting partial densities onto individual fragments. The 3-D plots of FMO and MEP diagrams indicated an intra and intermolecular charge transfer character in our entitled molecules. The optical and NLO potential of our entitled compound is demonstrated by the application of combined experimental and computational methods. [ABSTRACT FROM AUTHOR] |
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