Ab Initio Prediction of Stable Crystal Structure of Procarbazine Molecule

Authors

  • R. Meenashi Department of Physics, Kandaswami Kandar's College, Velur 638182, Tamilnadu
  • P. Jayalakshmi Department of Physics, Kandaswami Kandar's College, Velur 638182, Tamilnadu
  • B. Jothi Department of Physics, Kandaswami Kandar's College, Velur 638182, Tamilnadu
  • K. Selvaraju Department of Physics, Kandaswami Kandar's College, Velur 638182, Tamilnadu
  • A. David Stephen Department of Physics, Sri Sakthi Institute of Engineering and Technology. Coimbatore 641062, Tamil Nadu

DOI:

https://doi.org/10.26713/jamcnp.v6i1.1114

Keywords:

Lowest energy conformer, X-ray diffraction, Fingerprint plot, Mechanical stiffness

Abstract

The crystal structure of procarbazine molecule was predicted using first principles of quantum mechanics. The gas phase optimization was carried out by density functional theory and the resulted geometric coordinates were utilized for the search of hypothetical packings which reveals the possible stable conformers under a repulsion alone potential field with minimum cell volume. The thermodynamically favor structure was resulted from the lattice energy minimization of these hypothetical structures from the using the repulsion-dispersion potential field. The stability of global minimum structure was confirmed from the hydrogen bond interactions and second derivative properties.

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References

D. S. Coombes, C. Richard A. Catlow, J. D. Gale, M. J. Hardy and M. R. Saunders, Theoretical and experimental investigations on the morphology of pharmaceutical crystals, J. Pharm. Sci. 91(7), 1652 – 1658 (2002), DOI: 10.1002/jps.10148.

D. S. Coombes, S. L. Price, D. J. Willock and M. Leslie, Role of electrostatic interactions in determining the crystal structures of polar organic molecules, A distributed multipole study, J. Phys. Chem. 100(18) (1996), 7352 – 7360, DOI: 10.1021/jp960333b.

A. J. Deans and S. C. West, DNA interstrand crosslink repair and cancer, Nature Reviews Cancer 11, 467 – 480 (2011), DOI: 10.1038/nrc3088.

L. J. Farrugia, WinGX and ORTEP for Windows: An update, J. Appl. Cryst. 45, 849 – 854 (2012), DOI: 10.1107/S0021889812029111.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, í–. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski and D. J. Fox, Gaussian 09 Revision D.01, Gaussian, Inc., Wallingford CT (2009).

P. Geerlings, F. De Proft and W. Langenaeker, Conceptual Density Functional Theory, Chem. Rev. 103 (5), 1793 – 1874 (2003), DOI: 10.1021/cr990029p.

J. R. Holden, Z. Du and H. L. Ammon, Prediction of possible crystal structures for C-, H-, N-, O- and F-containing organic compounds, J. Comput. Chem. 14, 422 – 437 (1993), DOI: 10.1002/jcc.540140406.

J. R. Holden, Z. Y. Du and H. L. Ammon, Prediction of possible crystal-structures for C-containing, H-containing, N-containing, O-containing and F-containing Organic-compounds, J. Comput. Chem. 14(4), 422 – 437 (1993), DOI: 10.1002/jcc.540140406.

J. L. McDonagh, D. S. Palmer, T. Van Mourik and J. B. O. Mitchell, Are the sublimation thermodynamics of organic molecules predictable?, J. Chem. Inf. Model. 56(11) (2016), 2162 – 2179, DOI: 10.1021/acs.jcim.6b00033.

Z. Pan, H. Cong, H. Yu, H. Zhang, J. Wang and R. I. Boughton, Growth, morphology and anisotropic thermal properties of Nd-doped Sr3Y2(BO3)4 crystal, Journal of Crystal Growth 363, 176 – 184 (2013), DOI: 10.1016/j.jcrysgro.2012.10.034.

N. Saradha, T. N. Shorey and R. Tijdeman, Mathematical Proceedings of the Cambridge Philosophical Society, Math. Proc. Cambridge Philos. Soc. (1995).

A. J. Stone, Distributed multipole analysis, or how to describe a molecular charge distribution, Chem. Phys. Lett. 83(2), 233 – 239 (1981), DOI: 10.1016/0009-2614(81)85452-8.

S. Torquato and Y. Jiao, Dense packings of the Platonic and Archimedean solids, Nature 460, 876 – 879 (2009), DOI: 10.1038/nature08239.

W. Wang, M. Wang and W. Huang, Theoretical prediction and experimental study on the growth morphology of benzophenone crystals, Mater. Lett. 59(16), 1976 – 1979 (2005), DOI: 10.1016/j.matlet.2005.01.029.

D. E. Williams and S. R. Cox, Nonbonded potentials for azahydrocarbons: the importance of the Coulombic interaction, Acta Cryst. B 40, 404 – 417 (1984), DOI: 10.1107/S010876818400238X.

Y. Yang, M. N. Weaver and K. M. Merz, Assessment of the ‘6-31+G** + LANL2DZ' mixed basis set coupled with density functional theory methods and the effective core potential: Prediction of heats of formation and ionization potentials for first-row-transition-metal complexes, J. Phys. Chem. A 113(36), 9843 – 9851 (2009), DOI: 10.1021/jp807643p.

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Published

2019-05-25
CITATION

How to Cite

Meenashi, R., Jayalakshmi, P., Jothi, B., Selvaraju, K., & Stephen, A. D. (2019). Ab Initio Prediction of Stable Crystal Structure of Procarbazine Molecule. Journal of Atomic, Molecular, Condensed Matter and Nano Physics, 6(1), 1–10. https://doi.org/10.26713/jamcnp.v6i1.1114

Issue

Vol. 6 No. 1 (2019)

Section

Research Article

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