Molecular Structure, Vibrational Assignments and Nonlinear Optical Properties of Borazine by DFT Calculations
DOI:
https://doi.org/10.32628/IJSRST218515Keywords:
Borazine, Vibrational spectra, Finite field method, NLO properties.Abstract
In this work, density functional theory (DFT) combined with the finite field (FF) method has been adopted to study the molecular structure, vibrational assignments and nonlinear optical (NLO) properties of borazine. The geometrical parameters, vibrational frequencies and NLO properties have been obtained at B3LYP/6-311++G** level of theory. The optimized geometries and vibrational frequencies for borazine are in excellent agreement with the available experimental determinations. The B-N stretching mode observed is the most intense vibrational mode for borazine. The NLO properties of borazine have been investigated by using finite field method. The β and γ values are calculated at field strength of 0.006 a.u. for borazine using different methods and different basis sets.
References
- J. L. Bredas, R. J. Silbey, Conjugated Polymers: The Novel Science and Technology of Highly Conducting and Nonlinear Optically Active materials, Eds.; Kluwer: Dordrecht, Netherlands, 1991.
- S. P. Karna, A. T. Yeates, Nonlinear Optical Materials. Theory and Modeling;, Eds.; ACS Symposium Series 628; American Chemical Society: Washington, DC, 1996.
- D. R. Kanis, M. A. Ratner, T. Marks, J. Chem. Rev. 1994, 94, 195.
- J. Zyss, I. Ledoux, Chem. Rev. 1994, 94, 77.
- D. J. Williams, Angew. Chem. Int. Ed. Engl. 1984, 23, 690.
- J. L. Bredas, C. Adant, P. Tackx, A. Persoons, B. M. Pierce, Chem. Rev. 1994, 94, 243.
- J. Zyss, Molecular Nonlinear Optics: Materials, Physics, and Devices: Ed.; Academic Press: Boston, 1993.
- G. A. Lindsay, K. D. Singer, in Polymers for Second-Order Nonlinear Optics; ACS Symposium Series 601; American Chemical Society: Washington, DC, 1995.
- R. L. Sutherland, Handbook of Nonlinear Optics: Dekker: New York, 1996.
- T. Verbiest, S. Houbrechts, M. Kauranen, K. Clays, A. Persoons, J. Mater. Chem. 1997, 7, 2175.
- H. Nalwa, S. Miyata, Nonlinear Optics of Organic Molecules and Polymers, CRC: New York, 1995.
- P. N. Prasad, D. J. Williams, Introduction to the Nonlinear Optical Effects in Molecules and Polymers, Wiley: New York, 1991.
- D. J. Williams, Eds. Nonlinear Optical Properties of Organic and Polymeric Materials, ACS Symposium Series 233, Americal Chemical Society: Washington DC, 1983.
- T. Verbiest, K. Clays, C. Samyn, J. Wolff, D. Reinhoudt, A. Persoons, J. Am. Chem. Soc. 1994, 116, 9320.
- J. L. Bredas, F. Meyers, B. M. Pierce, J. Zyss, J. Am. Chem. Soc. 1992, 114, 4928.
- T. Verbiest, K. Clays, A. Persoons, F. Meyers, J. L. Bredas, Opt. Lett. 1993, 18, 525.
- D. S. Chemla, J. Zyss, Nonlinear Optical Properties of Organic Molecules and Crystals:, Eds,; Academic Press: Orlando, FL, 1987; Vol 1 and 2.
- R. W. Boyd, Nonlinear Opt., Ed,; Academic Press: New York, 1992.
- G. Park, W. S. Jung, C. S. Ra, Bull. Kor. Chem. Soc. 2004, 25, 1427.
- D. Avci, A. Başoğlu, Y. Atalay, Int. J. of Quant. Chem. 2011, 111, 130.
- S. Yamada, M. Nakano, K. Yamaguchi, J. Phys. Chem. 1999, 103, 7105.
- S. A. Locknar,; L. A. Peteanu, Z. Shuai, J. Phys. Chem. A. 1999, 103, 2197.
- J, Pina, J. S. Seixas de Melo, H. D. Burrows, R. M. F. Batista, S. P. G. Costa, M. M. M. Raposo, J. Phys. Chem. A. 2007, 111, 8574.
- M. Nakano, K. Yamaguchi, Chem. Phys. Lett. 1993, 206, 285.
- D. G. Allis, J. T. Spencer, J. Organometallic. Chem. 2000, 614, 309.
- R. J. Boyd, S. C. Choi, C. C. Hale, Chem. Phys. Lett. 1984, 112, 2.
- S. W. Yang, H. Zhang, J. M. Soon, C. W. Lim, P. Wu, K. P. Loh, Diamond and Related Materials. 2003, 12, 1194.
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03 Revision E.01 Gaussian Inc., Wallingford, CT, 2004.
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