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Tek Kristal Bileşiğin Teorik ve Deneysel Yöntemlerle İncelenmesi

Year 2019, Volume: 1 Issue: 1, 59 - 76, 30.06.2019

Abstract

Bu
çalışmada, Schiff bazı içeren C23H25N3OS
bileşiği deneysel ve teorik yöntemler ile incelenmiştir. Bileşiğin bazı
geometrik parametreleri katı fazında yoğunluk fonksiyonel teorisi (DFT) metodu
kullanılarak, peryodik sınır şartları (PBC) altında Quantum-Espresso paket
programı ile hesaplanmıştır. Moleküller arası etkileşimlerin daha iyi
anlaşılabilmesi amacıyla da bileşiklerin, moleküler elektrostatik
potansiyelleri (MEP) gaussian 09 programı ile
DFT/B3LYP/6-31G(d) baz seti kullanılarak elde
edilmiştir. Son olarak da, Hirshfeld yüzey analizi ile katı fazında moleküller
arası etkileşimler incelenmiştir.

References

  • Agrawal, Y., Talati, J., Shah, M., Desai, M., & Shah, N. (2004). Schiff bases of ethylenediamine as corrosion inhibitors of zinc in sulphuric acid. Corrosion Science, 46, 633-651.Alam, M. S., & Lee, D.-U. (2017). Spectral (FT-IR, FT-Raman, UV, and fluorescence), DFT, and solid state interaction analyses of (E)-4-(3, 4-dimethoxybenzylideneamino)-1, 5-dimethyl-2-phenyl-1H-pyrazol-3 (2H)-one. Journal of Molecular Structure, 1128, 174-185.Alfimov, M. V., Fedorova, O. A., & Gromov, S. P. (2003). Photoswitchable molecular receptors. Journal of Photochemistry and Photobiology A: Chemistry, 158, 183-198Becke, A. D. (1993). Density‐functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98, 5648-5652.Cukurovali, A., Yilmaz, I., Gur, S., & Kazaz, C. (2006). Synthesis, antibacterial and antifungal activity of some new thiazolylhydrazone derivatives containing 3-substituted cyclobutane ring. European journal of medicinal chemistry, 41, 201-207.Doracan, B. (2017). Bazı organik bileşiklerin deneysel veteoriksel metotlarla moleküler yapılarının incelenmesi. Yüksek Lisans Tezi, Ahi Evran Üniversitesi, Fen Bilimleri Enstitüsü, Kırşehir. Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A., & Puschmann, H. (2009). OLEX2: a complete structure solution, refinement and analysis program. Journal of Applied Crystallography, 42, 339-341Hohenberg, P., & Kohn, W. (1964). Inhomogeneous electron gas. Physical review, 136, B864.Foresman, J. B., & Frisch, A. (1996). Exploring chemistry with electronic structure methods: a guide to using Gaussian.Frisch, M., Trucks, G., Schlegel, H. B., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B., & Petersson, G. (2009). Gaussian 09, revision a. 02, gaussian. Inc., Wallingford, CT, 200Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., & Dabo, I. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: Condensed matter, 21, 395502.Galini, M., Salehi, M., Kubicki, M., Amiri, A., & Khaleghian, A. (2017). Structural characterization and electrochemical studies of Co (II), Zn (II), Ni (II) and Cu (II) Schiff base complexes derived from 2-((E)-(2-methoxyphenylimino) methyl)-4-bromophenol; Evaluation of antioxidant and antibacterial properties. Inorganica Chimica Acta, 461, 167-173.Jeong, B. G., Rim, C. P., Chae, H. N., Chio, K. H., Nam, K. C., & Cho Y. K. (1996). Synthesis and characterization of Schiff base-Cu (II) complexes derived from 2-hydroxy-1-naphthaldehyde and aliphatic diamines. Bulletin of the Korean Chemical Society, 17, 688-693.Murray, J. S., & Sen, K. (1996). Molecular electrostatic potentials: concepts and applications. Elsevier.Ocak, Ü., Alp, H., Gökçe, P., & Ocak, M. (2006). The synthesis of new N2S2‐macrocyclic schiff base ligands and investigation of their ion extraction capability from aqueous media. Separation science and technology, 41, 391-401.Reddy, K. H., Reddy, P. S., & Babu, P. R. (2000). Nuclease activity of mixed ligand complexes of copper (II) with heteroaromatic derivatives and picoline. Transition metal chemistry, 25, 505-510.Sheldrick, G. M. (2015b). SHELXT–Integrated space-group and crystal-structure determination. Acta Crystallographica Section A: Foundations and Advances, 71, 3-8.Sheldrick, G. M. (2015a). Crystal structure refinement with SHELXL. Acta Crystallographica Section C: Structural Chemistry, 71, 3-8.Saeed, A., Ashraf, S., Flörke, U., Espinoza, Z. Y. D., Erben, M. F., & Pérez, H. (2016). Supramolecular self-assembly of a coumarine-based acylthiourea synthon directed by π-stacking interactions: Crystal structure and Hirshfeld surface analysis. Journal of Molecular Structure, 1111, 76-83.Schiff, H. (1869). Untersuchungen über salicinderivate. Justus Liebigs Annalen der Chemie, 150, 193-200.Tankov, I., & Yankova, R. (2019). Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1, 2, 4-triazolium nitrate. Journal of Molecular Structure, 1179, 581-592Luque, F. J., López, J. M., & Orozco, M. (2000). Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”. Theoretical Chemistry Accounts, 103, 343-345.Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical review B, 37, 785.Perdew, J. P., & Zunger, A. (1981). Self-interaction correction to density-functional approximations for many-electron systems. Physical review B, 23, 5048.Spackman, M. A., & Jayatilaka, D. (2009). Hirshfeld surface analysis. CrystEngComm, 11, 19-32.Tan, Y. X., Zhang, Z. J., Liu, Y., Yu, J. X., Zhu, X. M., Kuang, D. Z., & Jiang, W. J. (2017). Synthesis, crystal structure and biological activity of the Schiff base organotin (IV) complexes based on salicylaldehyde-o-aminophenol. Journal of Molecular Structure, 1149, 874-881Turner, M., McKinnon, J., Wolff, S., Grimwood, D., Spackman, P., Jayatilaka, D., & Spackman, M. (2017). CrystalExplorer17. University of Western Australia.Zhang, Y., Fang, Y., Liang, H., Wang, H., Hu, K., Liu, X., Yi, X., & Peng, Y. (2013). Synthesis and antioxidant activities of 2-oxo-quinoline-3-carbaldehyde Schiff-base derivatives. Bioorganic & medicinal chemistry letters, 23, 107-111.Zishen, W., Ziqi, G., & Zhenhuan, Y. (1990). Synthesis, characterization and anticancer activity of L-alanine Schiff base complexes of copper (II), zinc (II), nickel (II) and cobalt (II). Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 20, 335-344.
Year 2019, Volume: 1 Issue: 1, 59 - 76, 30.06.2019

Abstract

References

  • Agrawal, Y., Talati, J., Shah, M., Desai, M., & Shah, N. (2004). Schiff bases of ethylenediamine as corrosion inhibitors of zinc in sulphuric acid. Corrosion Science, 46, 633-651.Alam, M. S., & Lee, D.-U. (2017). Spectral (FT-IR, FT-Raman, UV, and fluorescence), DFT, and solid state interaction analyses of (E)-4-(3, 4-dimethoxybenzylideneamino)-1, 5-dimethyl-2-phenyl-1H-pyrazol-3 (2H)-one. Journal of Molecular Structure, 1128, 174-185.Alfimov, M. V., Fedorova, O. A., & Gromov, S. P. (2003). Photoswitchable molecular receptors. Journal of Photochemistry and Photobiology A: Chemistry, 158, 183-198Becke, A. D. (1993). Density‐functional thermochemistry. III. The role of exact exchange. The Journal of Chemical Physics, 98, 5648-5652.Cukurovali, A., Yilmaz, I., Gur, S., & Kazaz, C. (2006). Synthesis, antibacterial and antifungal activity of some new thiazolylhydrazone derivatives containing 3-substituted cyclobutane ring. European journal of medicinal chemistry, 41, 201-207.Doracan, B. (2017). Bazı organik bileşiklerin deneysel veteoriksel metotlarla moleküler yapılarının incelenmesi. Yüksek Lisans Tezi, Ahi Evran Üniversitesi, Fen Bilimleri Enstitüsü, Kırşehir. Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A., & Puschmann, H. (2009). OLEX2: a complete structure solution, refinement and analysis program. Journal of Applied Crystallography, 42, 339-341Hohenberg, P., & Kohn, W. (1964). Inhomogeneous electron gas. Physical review, 136, B864.Foresman, J. B., & Frisch, A. (1996). Exploring chemistry with electronic structure methods: a guide to using Gaussian.Frisch, M., Trucks, G., Schlegel, H. B., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B., & Petersson, G. (2009). Gaussian 09, revision a. 02, gaussian. Inc., Wallingford, CT, 200Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., & Dabo, I. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of physics: Condensed matter, 21, 395502.Galini, M., Salehi, M., Kubicki, M., Amiri, A., & Khaleghian, A. (2017). Structural characterization and electrochemical studies of Co (II), Zn (II), Ni (II) and Cu (II) Schiff base complexes derived from 2-((E)-(2-methoxyphenylimino) methyl)-4-bromophenol; Evaluation of antioxidant and antibacterial properties. Inorganica Chimica Acta, 461, 167-173.Jeong, B. G., Rim, C. P., Chae, H. N., Chio, K. H., Nam, K. C., & Cho Y. K. (1996). Synthesis and characterization of Schiff base-Cu (II) complexes derived from 2-hydroxy-1-naphthaldehyde and aliphatic diamines. Bulletin of the Korean Chemical Society, 17, 688-693.Murray, J. S., & Sen, K. (1996). Molecular electrostatic potentials: concepts and applications. Elsevier.Ocak, Ü., Alp, H., Gökçe, P., & Ocak, M. (2006). The synthesis of new N2S2‐macrocyclic schiff base ligands and investigation of their ion extraction capability from aqueous media. Separation science and technology, 41, 391-401.Reddy, K. H., Reddy, P. S., & Babu, P. R. (2000). Nuclease activity of mixed ligand complexes of copper (II) with heteroaromatic derivatives and picoline. Transition metal chemistry, 25, 505-510.Sheldrick, G. M. (2015b). SHELXT–Integrated space-group and crystal-structure determination. Acta Crystallographica Section A: Foundations and Advances, 71, 3-8.Sheldrick, G. M. (2015a). Crystal structure refinement with SHELXL. Acta Crystallographica Section C: Structural Chemistry, 71, 3-8.Saeed, A., Ashraf, S., Flörke, U., Espinoza, Z. Y. D., Erben, M. F., & Pérez, H. (2016). Supramolecular self-assembly of a coumarine-based acylthiourea synthon directed by π-stacking interactions: Crystal structure and Hirshfeld surface analysis. Journal of Molecular Structure, 1111, 76-83.Schiff, H. (1869). Untersuchungen über salicinderivate. Justus Liebigs Annalen der Chemie, 150, 193-200.Tankov, I., & Yankova, R. (2019). Hirshfeld surface, DFT vibrational (FT-IR) and electronic (UV–vis) studies on 4-amino-1H-1, 2, 4-triazolium nitrate. Journal of Molecular Structure, 1179, 581-592Luque, F. J., López, J. M., & Orozco, M. (2000). Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”. Theoretical Chemistry Accounts, 103, 343-345.Lee, C., Yang, W., & Parr, R. G. (1988). Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical review B, 37, 785.Perdew, J. P., & Zunger, A. (1981). Self-interaction correction to density-functional approximations for many-electron systems. Physical review B, 23, 5048.Spackman, M. A., & Jayatilaka, D. (2009). Hirshfeld surface analysis. CrystEngComm, 11, 19-32.Tan, Y. X., Zhang, Z. J., Liu, Y., Yu, J. X., Zhu, X. M., Kuang, D. Z., & Jiang, W. J. (2017). Synthesis, crystal structure and biological activity of the Schiff base organotin (IV) complexes based on salicylaldehyde-o-aminophenol. Journal of Molecular Structure, 1149, 874-881Turner, M., McKinnon, J., Wolff, S., Grimwood, D., Spackman, P., Jayatilaka, D., & Spackman, M. (2017). CrystalExplorer17. University of Western Australia.Zhang, Y., Fang, Y., Liang, H., Wang, H., Hu, K., Liu, X., Yi, X., & Peng, Y. (2013). Synthesis and antioxidant activities of 2-oxo-quinoline-3-carbaldehyde Schiff-base derivatives. Bioorganic & medicinal chemistry letters, 23, 107-111.Zishen, W., Ziqi, G., & Zhenhuan, Y. (1990). Synthesis, characterization and anticancer activity of L-alanine Schiff base complexes of copper (II), zinc (II), nickel (II) and cobalt (II). Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 20, 335-344.
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Details

Primary Language Turkish
Journal Section Articles
Authors

Bedrettin Doracan

Tuncay Karakurt

Publication Date June 30, 2019
Submission Date May 6, 2019
Acceptance Date June 14, 2019
Published in Issue Year 2019 Volume: 1 Issue: 1

Cite

APA Doracan, B., & Karakurt, T. (2019). Tek Kristal Bileşiğin Teorik ve Deneysel Yöntemlerle İncelenmesi. Şırnak Üniversitesi Fen Bilimleri Dergisi, 1(1), 59-76.