Synthesis, Characterization, DFT Calculations and Non-linear Optical Properties of a New Organic–Inorganic Arsenate
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This paper undertakes the synthesis by slow evaporation method at room temperature of a new organic–inorganic hybrid material with the general formula [C12H13N2O]H2AsO4. The newly developed hybrid is characterized by X-ray single crystal diffraction, Infrared, Raman spectroscopy and density functional theory (DFT) calculations. At ambient temperature, this compound crystallizes in the non-centrosymmetric space group P212121 of the orthorhombic system. The structural arrangement is formed by infinite anionic chains extending parallel to the direction . The organic entities are linked to these chains by N–H···O type hydrogen bonds which play an important role in the cohesion of the one-dimensional network. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the DFT method using the B3LYP function with the LanL2DZ basis set. The vibrational wavenumbers were evaluated for this compound by using transferable scale factor. The first hyperpolarizability value βtot of the title compound is equal to 15.94 × 10−31 esu. Hence, the large β value calculated by the B3LYP method shows that the studied compound is a good NLO material and is suitable for future non-linear optical studies. The HOMO–LUMO energy gap and other related molecular properties are going to be discussed and reported later.
KeywordsOrganic–inorganic hybrid X-ray diffraction Infrared and Raman spectroscopy DFT calculations Non-linear optical properties
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Conflict of interest
The authors declare that they have no conflict of interest.
- 12.K. Bouchouit, E. E. Bendeif, H. EL Ouazzani, S. Dahaoui, C. Lecomte, N. Benalicherif, and B. Sahraoui (2010). J. Chem. Phys. 375, 1–7.Google Scholar
- 15.G. M. Sheldrick SHELXS-97 Program for the Solution of Crystal Structures (University of Göttingen, Germany, 1997).Google Scholar
- 16.G. M. Sheldrick SHELXL-97 Program for Crystal Structure Refinement (University of Göttingen, Germany, 1997).Google Scholar
- 18.K. Brandenburg, Diamond Version 2.0 Crystal Impact GbR, Bonn, Germany, 1998.Google Scholar
- 21.M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.Google Scholar
- 22.National Institute of Standards and Technology (NIST). Computational Chemistry Comparison and Benchmark Database: Precomputed Vibrational Scaling Factors. http://cccbdb.nist.gov/vibscalejust.asp.
- 26.K. Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds Part A; Theory and Applications in Inorganic Chemistry (Wiley, New York, 1986), p. 202.Google Scholar
- 28.G. Varsanyi Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, vols. I and II (Academic Kiaclo, Budapest, 1973).Google Scholar