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Theoretical investigation on growth kinetics and thermodynamic properties of pyridine-2-carboxylic acid crystals

Identyfikatory
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
This work illustrates the significance of kinetic parameters of nucleation and thermal decomposition for Pyridine-2-carboxylic acid crystals. In the interest of maximizing the growth condition for the production of single crystals, nucleation parameters such as interfacial energy (σ), volume free energy (ΔGv), critical energy barrier for nucleation (ΔG*), radius of the critical nucleus (r*) and nucleation rate (J) were determined from the classical nucleation theory of solubility-enthalpy relation. The optimized geometry of the compound was computed from the DFTB3LYP gradient calculations employing 6-31G(d,p) basis set and its vibrational frequencies were evaluated. Based on the vibrational analysis, the thermodynamic parameters were obtained and the correlative equations between these thermodynamic properties and variation in temperatures were also reported.
Rocznik
Strony
23--27
Opis fizyczny
Bibliogr. 25 poz., il. kolor., wykr.
Twórcy
  • Department of Physics, Cauvery College for Women, Tiruchirappalli - 620 018, India
autor
  • Department of Physics, Agni College of Technology, Chennai - 600 130, India
autor
  • Department of Physics, Cauvery College for Women, Tiruchirappalli - 620 018, India
  • PG & Research Department of Physics, Govt. Arts College, Ariyalur - 621 713, India
autor
  • PG & Research Department of Physics, Govt. Arts College, Ariyalur - 621 713, India
Bibliografia
  • [1] S. Gowri, T. Uma Devi, D. Sajan, C. Surendra Dilip, A. Chandramohan, N. Lawrence, Crystal growth, spectral, optical and thermal properties of semiorganic nonlinear optical material: Picolinic acid hydrochloride Spectrochimica Acta, Part A:Molecular and Bi molecular Spectroscopy, 110, 28-35, 2013.
  • [2] Di Li and Guo-Qing Zhong, Synthesis, Crystal Structure, and Thermal Decomposition of the Cobalt(II) Complex with 2- Picolinic Acid, Hindawi Publishing Corporation, The Scientific World Journal, 7 pages, 2014.
  • [3] S. Rama, C.Surendra Dilip, Rajesh Narayana Perumal, Evaluation of kinetic parameters for water soluble crystals by thermo gravimetric analysis, Journal of Crystal Growth, 409, 32-38, 2015.
  • [4] V. Sasikala, D. Sajan, N. Vijayan, K. Chaitanya, M. S. Babu Raj, B.H. Selin Joy, Electronic structure, vibrational spectral and intervening orbital interaction studies of NLOmaterial: Guanidium 4-nitrobenzoate, Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy, 123, 127-141, 2014.
  • [5] K. Selvaraju, K. Kirubavathi, N. Vijayan, S. Kumararaman, Investigations on the nucleation kinetics of bis glycine sodium nitrate, Journal of Crystal Growth, 310, 2859-2862, 2008.
  • [6] P. Bennema, O. Sohnel, Interfacial surface tension for crystallization and precipitation from aqueous solutions, Journal of Crystal Growth, 102, 547-556, 1990.
  • [7] U. Rychlewska, Chiral recognition in salts of trans-1,2- diaminocyclohexane and optically active tartaric acids: crystal structure of 1:2 salt of (S,S)-diaminocyclohexane with (R,R)- tartaric acid, Journal of Molecular Structure, 474, 235-243, 1999.
  • [8] A.D. Becke, Density-functional thermochemistry. I. The effect of the exchange-only gradient correction, Journal of Chemical Physics, 98 (7), 5648-5652, 1993.
  • [9] C. Lee, W. Yang, R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Physics Review B, 37, 785-789, 1988.
  • [10] P. Perdew, Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Physics Review B, 45, 13244-13249, 1992.
  • [11] R.G. Parr, W. Yang, Density Functional Theory for Atoms and Molecules, Oxford University Press, New York, 1989.
  • [12] T.A. Koopmans, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms, Physica, 1, 104-113, 1933.
  • [13] Jane S. Murray, Fakhr Abu-Awwad and Peter Politzer, Prediction of Aqueous Solvation Free Energies from Properties of Solute Molecular Surface Electrostatic Potentials, Journal of Physical Chemistry A, 103 (12), 1853-1856, 1999.
  • [14] R.S. Mulliken, A new electroaflnity scale; together with data on valence states and on valence ionization potentials and electron aflnities, Journal of Chemical Physics, 2, 782-793, 1934.
  • [15] R.G. Pearson, Absolute electronegativity and hardness: applications to organic chemistry Journal of Organic Chemistry 54, 1423-1430, 1989.
  • [16] V. Balachandran, A. Nataraj, T. Karthick, Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations Spectrochimica Acta, Part A: Molecular and Bi molecular Spectroscopy , 104, 114-129, 2013.
  • [17] D.A. Kleinman, Nonlinear Dielectric Polarization in Optical Media, Physical Review, 126, 1977-1979, 1962.
  • [18] H. Tanak, Y. Koysal, S_. Is_ık, H. Yaman, V. Ahsen, Experimental and Computational Approaches to the Molecular Structure of 3- (2-Mercaptopyridine)phthalonitrile,Bull. Korean Chem. Soc., 32 (2), 673-680, 2011.
  • [19] S. Rama, C. Surendra Dilip, Rajesh Narayana Perumala, A software program to investigate the nucleation kinetics of solution grown crystals using MATLAB platform, Computer Physics Communications 185, 661-669, 2014.
  • [20] N. Tagmatarchis, E. Aslanis, K. Prassides, H. Shinohara, Mono- , Di- and Trierbium Endohedral Metallofullerenes: Production, Separation, Isolation, and Spectroscopic Study, Chemistry of Materials, 13, 2374-2379, 2001.
  • [21] Z. Zhou, R.G. Parr, Activation hardness: new index for describing the orientation of electrophilic aromatic substitution, Journal of the American Chemical Society, 112, 5720-5724, 1990.
  • [22] J. Gilman, Chemical and physical “hardness”, Materials Research Innovations, 1, 71-76, 1997.
  • [23] J. Aihara, Reduced HOMO-LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons, Journal of Physical Chemistry A, 103, 7487-7495, 1999.
  • [24] J. Aihara, Why are some polycyclic aromatic hydrocarbons extremely reactive?, Physical Chemistry Chemical Physics, 1, 3193-3197, 1999.
  • [25] J. Aihara, Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes, Theoretical Chemistry Accounts, 102, 134-138, 1999.
Uwagi
Opracowanie rekordu w ramach umowy 509/P-DUN/2018 ze środków MNiSW przeznaczonych na działalność upowszechniającą naukę (2019).
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-6b3fd69c-f13e-421a-b525-cf6fd792e78f
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