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Nanoscience
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Computational molecular structure analysis,electronic properties of sudan dye doped thiourea barium chloride photonic crystals
S.PANIMALAR1, T.KANATCHI2, K.SAMBATH KUMAR3, P.KUMARESAN4
PTL NANO
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Keyword Highlighted
DFT Studies, Sudan doped TBC Crystal, Electronic structures;, nonlinear optical studies, Atomic force microscopy, quantum acoustics, nanaoparticle heterostrusture
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Abstract
Sudan dye doped Thiourea Barium Chloride (STBC) crystals were grown by slow evaporation from aqueous solution and slow cooling (0.1oC/ day). The growth was carried out for 21 days by keeping the bath at a temperature of 39oC. Optimal molecular structures are explored by DFT / B3LYP method with 6-311G (d,p) based synthesis. Hyper conjugative interactions, charge delocalization and intra molecular hydrogen bonding have been analyzed using Natural Bond Orbital (NBO) analysis. Moreover lower in the HOMO and LUMO energy gap explains the eventual charge transfer interactions taking place within the molecule, which influences the biological activity of the compound and also energy serves as a measure of the excitability of a compound, the smaller the energy gap, the more easily the compound will be excited. Electronic structures were discussed and the displacement of the electron density was determined. Second – order perturbation theory analysis of the intra molecular bonds of Sudan dye doped TBC were derived.
Introduction
Crystal science research focuses on the NLO (non-linear optical) properties of crystals without dislocations. NLO materials are attracting a great deal of attention because of their use in optical devices. There is a great need for device-quality single crystals that exhibit a high NLO coefficient, a high damage threshold, and high mechanical strength [1]. The large nonlinearity arises from the strong charge transfer and high polarisibility; these specifications may be fulfilled by semi organic crystal formations [2]. Much recent work demonstrated that organic crystals can have very large nonlinear susceptibilities compared with inorganic crystals, but their use is impeded by low optical transparency, poor mechanical properties, low laser damage threshold and the inability to produce large crystals. Purely inorganic nonlinear optical (NLO) materials typically have excellent mechanical and thermal properties with relatively modest optical nonlinearities because of the lack of extended p-electron delocalization [3]. The solution to overcome these drawbacks by producing a material with nonlinearities of the organic materials and the mechanical and thermal stabilities of the inorganic materials by combining these to obtain a new class of materials called organometallic single crystals [4]. Thiourea is a organic molecule which has large dipole moment and affinity to form bonds between metals atoms through sulphur [5]. Unlock to read more.....
Conclusion
The quality single crystals of pure and Sudan dye doped TBC were grown by slow evaporation technique. This grown crystal was subjected to the powder XRD studies; the crystals affirm the crystalline nature of the sample. The shift inside the function of peaks justifies the addition of dopant into the host lattice. The Bruker IFS 66V version spectrophotometer with1064 nm, are used to record the FTIR spectra of pure and Sudan dye doped TBC was recorded. It was observed that the FTIR spectra of Pure and Sudan doped TBC are 1625cm–1 and 3812cm–1 respectively. The UV-visible spectral studies of grown crystals had been done the use of Shimadzu 1601 UVspectrophotometer. The absorption spectra reveal that all 3 crystals have decrease cut off wavelengths at 290nm.
References
[1].CyracPeter. A, Vimalan. M, Sagayaraj.P and Madhavan. J, Physica B 405 (2010) 65-71.4
[2].K. Selvaraju, R. Valluvan, S. Kumararaman, A new metal-organic crystal: Potassium thiourea chloride, Mater. Lett. 61 (2007) 751- 753..
[3].R. Mohankumar, D. Rajan Babu, G. Ravi, R. Jayavel, Growth and characterization of 4- dimethylamino-N-methyl-4-stilbazolium tosylate (DAST) single crystals, J. Cryst. Growth 250 (2003)113-117.
[4].Lawrence M and Thomas Joseph Prakash J 2012 growth and characterization of pure and
Glycine Doped Cadminum Thiourea Sulphate (GCTS) Crystals
Spectrochim.Acta.A.Mol.Biomol.Spectroscopy.91.30-4.
[5].Mahesha Upadhya K, Udayashankar N K and Ganesh S 2012 Electron irradiation effects on optical properties of semiorganic antimony thiourea tetra chloride single crystals Spectrochim.Acta. A. Mol. Biomol. Spectrosc. 97 38–44
[6].R.MohankumarOhara M. and Reid R.C. (1973), Prentice Hall, Eaglewood Cliffs, New Jersey.
[7].Perkins, Dexter, III, and Sorensen, Paul, Brady, J., Mogk, D., and Perkins D. (eds.) Teaching Mineralogy, Mineralogical Society of America, p. 81-90.
[8].A.Venkatesan , S.Arulmani, E.Chinnasamy, growth, experimental studies and DFT Calculations on Gallic acid 5- Nitrouracilate Single Crystals for Non-linear Optical Applications.https://doi.org/10.14233/ajchem.2021.23130
[9]. K . Mahendra, AnitaD’ Souza, N.K.Udayashankar synthesis , structural ,optical and electrical properties of a semiorganic Thiourea Barium Chloride (TBC) Single crystal hhtp://doi:10.1016/j.ijleo.2017.07.054
[10]. K.Sambathkumar, S.Jeyavijayan, M. Arivazhagan, Spectrochim. Acta A 147 [11]. Kuppusamy Sambathkumar Vibrational spectra, NBO, HOMO–LUMO andconformational stability studies of 4-hydroxythiobenzamideSpectrochim. Acta A 147 (2015) 51-66.
[12]. B. Latha , P. Kumaresan, S. Nithiyanantham , K. Sambathkumar Journal of Molecular Structure 1142 (2017) 255-260.
[13]. Hollecher, Kurt, A Long-Term Mineralogy Practical Exam, in: Brady, J., Mogk, D., and Perkins D. (eds.) Teaching Mineralogy, Mineralogical Society of America, p. 43-46.
[14]. Tauc, J. Grigorovici, R. & Vancu, A. (1966). Phys. Status Solidi B, 15, 627-637.
[15]. Dharmaprakash, S.M. & Mohan Rao, P. (1989). J.Mater. Sci. Lett. 8, 1167-1168.
[16]. Balarew, C. & Dehlew, R. (1984). J. Solid State Chem. 55, 1-6.
[17]. Wilcox W.R. (1983), J. Crystal Growth, Vol. 65, pp. 133-142.
[18]. Cullity, B.D., Stock, S.R., ‘Elements of X-Ray Diffraction’, Prentice Hall, Upper Saddle River (2001).
[19]. Hooper R.M., Naranes R.S., Hearole B.J and Sherwood J.N. (1980), ‘Crystal Growth Second Edition’, (ed.) Pamplin B.R., Pergamon Press, New York.
[20]. Mc Ardle B.J. and Sherwood J.N. (1987), ‘Advanced Crystal Growth’, (ed.) Dryburgh P.M., Cockayne B. and Barralough C., London: Prentice-Hall, pp. 179215.
[21]. Levine, B.F., Betha, C.G., Thumond, C.D., Lynch R.T and J.L. Berstein (1979). J.Appl. Phys. 50, 2523.
[22]. Munn, R.W and Ironside C.N., “Principles and applications of nonlinear optical materials”, ChaLATan and Hall, London, 1993.
[23]. Brady, John B., and Boardman, Shelby J., 1995, Jour. Geol. Education, v. 43 #5, 471-
[24]. M. Anis, R.N. Shaikh, M.D. Shirsat, and S.S. Hussaini, Opt. Laser Technol. 60 (2014)
124–129. doi:10.1016/j.optlastec.2014.01.011.
[25]. H. Nalini, M. Thairiyaraja, C. Arunagiri and K. Selvaraju Crystal growth structural nonlinear optical and theoretical investigations of L-HISTIDINIUM trichloroacetate single crystals. Indian academy of sciences doi: 10.1007/s12034-020-02319-9.
[26]. Ravindra N M, Bhardwaj R P, Sunil Kumar K and Srivastava V K 1981 J. Infrared Phys. 21 369.
[27]. Vasudevan P, Sankar S and Gokul Raj S 2013 Optik 124 4155.
[28]. .K.M. Upadhya and N.K. Udayashankar, 40 (2010) 812–820. doi:10.1080/15533174.2010.522548.
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