L-leucinium perchlorate: new molecular complex with nonlinear optical properties. Vibrational, calorimetric and theoretical studies

Mariusz Marchewka 1  and Marek Drozd 1
  • 1 Institute of Low Temperature and Structure Research Polish Academy of Sciences, 50-422, Wrocław, Poland


On the basis of prior X-ray crystallographic results published by J. Janczak and G. Perpetuo, detailed vibrational studies were performed. The FT-IR and Raman spectra at ambient temperature were measured. The NLO properties were determined with the Kurtz-Perry experiment. Theoretical vibrational spectra were calculated. A detailed potential energy distribution (PED) analysis was performed. Assignments of observed bands were made. On the basis of these results, the behaviour of hydrogen bonds in the investigated compound was analysed and discussed. The equilibrium geometry of L-leucinium perchlorate was obtained. The results were compared with experimental X-ray data. The DFT formalism was used in theoretical studies. Detailed TDDFT study of hyperpolarizbility of first and second order for the investigated molecule was performed. Results were compared with experiments. Theoretical population analysis was used to determine the local electron density and local charges in investigated molecule. Differential scanning calorimetric study (DSC) was performed.

If the inline PDF is not rendering correctly, you can download the PDF file here.

  • [1] L.G. Koreneva, V.F. Zolin, B.L. Davydov, Nonlinear Optics of Molecular Crystals (Moscow, Nauka, 1985) (in Russian)

  • [2] J.F. Nicoud, R.J. Tweig, In: D.S. Chemla, J. Zyss (Eds.), Nonlinear Optical Properties of Organic Molecules and Crystals, Vol. 1 (Academic Press, London, 1987)

  • [3] D. Xu, M. Jiang, Shandong Daxue Xuebao, Ziran Kexueban, 23, 103 (1988); Chem. Abstr. 110, 67141 (1989)

  • [4] D. Eimerl, S. Velsko, L. David, F. Wang, G. Loiacono, G. Kennedy IEEE, J. Quantum Electron 25, 179 (1989) http://dx.doi.org/10.1109/3.16261

  • [5] A. Yokotani, T. Sasaki, K. Fujioka, S. Nakai, C. Yamanaka, J. Cryst. Growth 99, 815 (1990) http://dx.doi.org/10.1016/S0022-0248(08)80032-2

  • [6] S. Dhanuskodi, P.A. Angeli Mary, K. Vasantha, Spectrochim. Acta A59, 927 (2003)

  • [7] G. Dhanaraj, T. Shripathi, H. L. Bhat, J. Crystal. Growth 113, 456 (1991) http://dx.doi.org/10.1016/0022-0248(91)90080-O

  • [8] S.B. Monaco, L.E. Davis, S.P. Velsko, F.T. Wang, D. Eirmel, A. Zalkin, J. Cryst. Growth 85, 252 (1987) http://dx.doi.org/10.1016/0022-0248(87)90231-4

  • [9] A.M. Petrosyan, R.P. Sukiasyan, S.S. Terzyan, V.M. Burbelo, Acta Cryst. B55, 221 (1999)

  • [10] S. Haussühl, Z. Kristallogr. 188, 311 (1989) http://dx.doi.org/10.1524/zkri.1989.188.3-4.311

  • [11] G. Ashaak, Ferroelectrics 104, 147 (1990) http://dx.doi.org/10.1080/00150199008223819

  • [12] I. Nemec, Z. Micka, J. Mol. Struct. 563–564, 295 (2001) http://dx.doi.org/10.1016/S0022-2860(00)00789-4

  • [13] K. Rajagopal, R.V. Krishnakumar, M.S. Nandhini, R. Malathi, S.S. Rajan, S. Natarajan, Acta. Cryst E 59, o878 (2003) http://dx.doi.org/10.1107/S1600536803011267

  • [14] M. Anbuchezhiyan, S. Ponnusamy, C. Muthamizhchelvan, Optoelectronics and Advanced Materials — Rapid Communications 3(11), 1161 (2009)

  • [15] K. Anitha, S. Athimoolam, R. K. Rajaram, Acta Cryst. E61, o1604 (2005)

  • [16] J. Janczak, G. J. Perpetuo, Acta Cryst. C 63,part 2, o117 (2007) http://dx.doi.org/10.1107/S0108270106055156

  • [17] G. Fogarasi, P. Pulay, In: J.R. During (Ed.), Vibrational Spectra and Structure (Elsevier, New York, 1985) Vol. 13

  • [18] W. Zierkiewicz, D. Michalska, Th. Zeegers-Huyskens, J. Phys. Chem. A104, 11685 (2000) http://dx.doi.org/10.1021/jp0020788

  • [19] S. Kucharski, J.R. Bull. Polish. Acad. Sci. (Chem.) 45, 319 (1997)

  • [20] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993) http://dx.doi.org/10.1002/jcc.540141112

  • [21] H. Siebert, Z. Anorg. Allg. Chem. 275, 225 (1954) http://dx.doi.org/10.1002/zaac.19542750407

  • [22] M. Drozd, M.K. Marchewka, Spectrochim. Acta A 64, 6 (2006) http://dx.doi.org/10.1016/j.saa.2005.06.033

  • [23] S.K. Kurtz, T.T. Perry, J. Appl. Phys. 39, 3798 (1968) http://dx.doi.org/10.1063/1.1656857

  • [24] H.M. Badawi, J. Mol. Struct. 984, 209 (2010) http://dx.doi.org/10.1016/j.molstruc.2010.09.029

  • [25] R.M. Dreizler, E.K.U. Gross, Density Functional Theory An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, Heidelberg, 1990) http://dx.doi.org/10.1007/978-3-642-86105-5

  • [26] R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York/Clarendon Press, Oxford, 1989)

  • [27] W. Koch, M.C. Holthausen, A Chemist’s Guide to Density Functional Theory, 2nd Edition (Wiley-VCH, Weinheim, 2001) http://dx.doi.org/10.1002/3527600043

  • [28] D.C. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems (John Wiley and Sons, New York, 2001)

  • [29] J.P. Lowe, K.A. Peterson, Quantum Chemistry (Elsevier, Amsterdam, 2006)

  • [30] D.W. Rogers, Computational Chemistry Using the PC (Wiley-Interscience, New York, 2003) http://dx.doi.org/10.1002/0471474908

  • [31] K.I. Ramachandran, G. Deepa, K. Namboori, Computational Chemistry and Molecular Modeling Principles and Applications (Springer-Verlag, Berlin, Heidelberg, 2008)

  • [32] L. Piela, Ideas of Quantum Chemistry (Elsevier, Amsterdam, 2007)

  • [33] M. Mueller, Fundamentals of Quantum Chemistry, Molecular Spectroscopy and Modern Electronic Structure Computations (Kluwer Academic Publishers, New York, Boston, Dordrecht, London, Moscow, 2001)

  • [34] C.J. Cramer, Essentials of Computational Chemistry, Theories and Models, 2nd edition (John Wiley and Sons, Chichester, 2004)

  • [35] J.B. Foresman, AE Frisch, Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc., Pittsburgh PA, 1996)

  • [36] M.K. Marchewka, M. Drozd, A. Pietraszko, Mat. Sci. Eng. B100, 225 (2003)

  • [37] M. Drozd, M.K. Marchewka, Cent. Eur. J. Chem. 8(6), 1192 (2010) http://dx.doi.org/10.2478/s11532-010-0094-z


Journal + Issues