QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Fatma Genç; Fatma Kandemirli

Araştırma Makalesi

Yıl 2020, Cilt: 1 Sayı: 2, 127 - 141, 31.12.2020

Fatma Genç Fatma Kandemirli

Öz

Kaynakça

1. Reid, R.C., Prausnitz, J.M. (1986). The Properties of Liquids and Gases. McGraw-Hill, New York.
2. Sairam, P.V.S., Rao, G.S., Madhavi, M.V.D.N.S., Rayapareddy, K., & Hemalatha, K. (2020). Computational studies of molecular interactions in the binary mixtures of ethyl lactate and nitro-, chloro-and bromobenzene. Materials Today: Proceedings, 23, 458-464. doi:10.1016/j.matpr.2019.04.202.
3. Müller, K.; Faeh, C.; Diederich, F. (2007). Fluorine in Pharmaceuticals: Looking Beyond Intuition. Science, 28;317, 1881−1886. doi: 10.1126/science.1131943.
4. Purser, S.; Moore, P. R.; Swallow, S.; Gouverneur, V. (2008). Fluorine in Medicinal Chemistry. Chem. Soc. Rev., 37, 320−330. doi:10.1039/B610213C.
5. Lu, Y.; Liu, C.; Chen, Q.-Y. (2015). Recent Advances in Difluoromethylation Reaction. Curr. Org. Chem. 19, 1638−1650. doi: 10.2174/1385272819666150615235605.
6. Sap, J. B., Straathof, N. J., Knauber, T., Meyer, C. F., Medebielle, M., Buglioni, L., & Gouverneur, V. (2020). Organophotoredox Hydrodefluorination of Trifluoromethylarenes with Translational Applicability to Drug Discovery. Journal of the American Chemical Society. 142(20), 9181-9187. doi:10.1021/jacs.0c03881.
7. Holmes, S.A. and Thomas, T. (1975). Electron Distribution in Trifluoromethylbenzenes. Electron Donation by the Trifluoromethyl Group. Am. Chem. Soc. 97(9).2337–2341. doi:10.1021/ja00842a004.
8. PAYÁN-GÓMEZ, S.A, FLORES-HOLGUÍN, N., PÉREZ-HERNÁNDEZ, A. (2010). Computational molecular characterization of the flavonoid rutin. Chem. Cent. J. 4:12. doi: 10.1186/1752-153X-4-12.
9. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, et al. (1998). Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA.
10. Young, D.C., (2001). A Practical Guide for Applying Techniques to Real-World Problems Computational Chemistry, Copyright John Wiley & Sons, Inc., ISBNs: 0-471-33368-9 (Hardback), 0-471-22065-5 (Electronic).
11. Fukui, K., Yonezawa, T., Nagata, C., Shingu, H. (1954). J. Chem. Phys. 22, 1433-1442.
12. Fukui, K. (1975). Theory of Orientation and Stereoselection; Springer-Verlag: Berlin.
13. Minsky, A, Meyer, AY, Rabinovitz, M. (1985). Paratropicity and antiaromaticity: Role of the Homo-LUMO energy gap. Tetrahedron Lett. 41(4):785-791. doi:10.1016/S0040-4020(01)96458-0.
14. De Proft, F., Geerlings, P. (2001). Conceptual and computational DFT in the study of aromaticity. Chem Rev.101(5):1451-64. doi:10.1021/cr9903205.
15. Ravi, P., Gory G.M., Tewari S.P., Sikder A.K., (2011). Journal of Energetic Materials, 29. 209-227.
16. Mulliken R.S., (1955). Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I. J. Chem. Phys. 23(10). 1833–1840. doi:10.1063/1.1740588.

QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Yıl 2020, Cilt: 1 Sayı: 2, 127 - 141, 31.12.2020

Fatma Genç Fatma Kandemirli

Öz

HOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene molecules in gas phase and water phase for neutral and anionic form were calculated with B3lyp/6-31G(d,p) level by using G03 program and also hybridization of these molecules were studied. The Sum of electronic and zero-point energies found from the calculations performed in the gas phase is lower than made in the water phase.

Anahtar Kelimeler

Benzene derivatives, HOMO, LUMO, DFT, Quantum Chemical Calculations

Kaynakça

1. Reid, R.C., Prausnitz, J.M. (1986). The Properties of Liquids and Gases. McGraw-Hill, New York.
2. Sairam, P.V.S., Rao, G.S., Madhavi, M.V.D.N.S., Rayapareddy, K., & Hemalatha, K. (2020). Computational studies of molecular interactions in the binary mixtures of ethyl lactate and nitro-, chloro-and bromobenzene. Materials Today: Proceedings, 23, 458-464. doi:10.1016/j.matpr.2019.04.202.
3. Müller, K.; Faeh, C.; Diederich, F. (2007). Fluorine in Pharmaceuticals: Looking Beyond Intuition. Science, 28;317, 1881−1886. doi: 10.1126/science.1131943.
4. Purser, S.; Moore, P. R.; Swallow, S.; Gouverneur, V. (2008). Fluorine in Medicinal Chemistry. Chem. Soc. Rev., 37, 320−330. doi:10.1039/B610213C.
5. Lu, Y.; Liu, C.; Chen, Q.-Y. (2015). Recent Advances in Difluoromethylation Reaction. Curr. Org. Chem. 19, 1638−1650. doi: 10.2174/1385272819666150615235605.
6. Sap, J. B., Straathof, N. J., Knauber, T., Meyer, C. F., Medebielle, M., Buglioni, L., & Gouverneur, V. (2020). Organophotoredox Hydrodefluorination of Trifluoromethylarenes with Translational Applicability to Drug Discovery. Journal of the American Chemical Society. 142(20), 9181-9187. doi:10.1021/jacs.0c03881.
7. Holmes, S.A. and Thomas, T. (1975). Electron Distribution in Trifluoromethylbenzenes. Electron Donation by the Trifluoromethyl Group. Am. Chem. Soc. 97(9).2337–2341. doi:10.1021/ja00842a004.
8. PAYÁN-GÓMEZ, S.A, FLORES-HOLGUÍN, N., PÉREZ-HERNÁNDEZ, A. (2010). Computational molecular characterization of the flavonoid rutin. Chem. Cent. J. 4:12. doi: 10.1186/1752-153X-4-12.
9. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, et al. (1998). Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA.
10. Young, D.C., (2001). A Practical Guide for Applying Techniques to Real-World Problems Computational Chemistry, Copyright John Wiley & Sons, Inc., ISBNs: 0-471-33368-9 (Hardback), 0-471-22065-5 (Electronic).
11. Fukui, K., Yonezawa, T., Nagata, C., Shingu, H. (1954). J. Chem. Phys. 22, 1433-1442.
12. Fukui, K. (1975). Theory of Orientation and Stereoselection; Springer-Verlag: Berlin.
13. Minsky, A, Meyer, AY, Rabinovitz, M. (1985). Paratropicity and antiaromaticity: Role of the Homo-LUMO energy gap. Tetrahedron Lett. 41(4):785-791. doi:10.1016/S0040-4020(01)96458-0.
14. De Proft, F., Geerlings, P. (2001). Conceptual and computational DFT in the study of aromaticity. Chem Rev.101(5):1451-64. doi:10.1021/cr9903205.
15. Ravi, P., Gory G.M., Tewari S.P., Sikder A.K., (2011). Journal of Energetic Materials, 29. 209-227.
16. Mulliken R.S., (1955). Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I. J. Chem. Phys. 23(10). 1833–1840. doi:10.1063/1.1740588.

Toplam 16 adet kaynakça vardır.

Ayrıntılar

Birincil Dil	İngilizce
Konular	Mühendislik
Bölüm	Araştırma Makaleleri
Yazarlar	Fatma Genç Fatma Kandemirli
Yayımlanma Tarihi	31 Aralık 2020
Yayımlandığı Sayı	Yıl 2020 Cilt: 1 Sayı: 2

Kaynak Göster

APA	Genç, F., & Kandemirli, F. (2020). QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology, 1(2), 127-141.
AMA	Genç F, Kandemirli F. QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. Aralık 2020;1(2):127-141.
Chicago	Genç, Fatma, ve Fatma Kandemirli. “QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES”. Journal of Amasya University the Institute of Sciences and Technology 1, sy. 2 (Aralık 2020): 127-41.
EndNote	Genç F, Kandemirli F (01 Aralık 2020) QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology 1 2 127–141.
IEEE	F. Genç ve F. Kandemirli, “QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES”, J. Amasya Univ. Inst. Sci. Technol., c. 1, sy. 2, ss. 127–141, 2020.
ISNAD	Genç, Fatma - Kandemirli, Fatma. “QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES”. Journal of Amasya University the Institute of Sciences and Technology 1/2 (Aralık 2020), 127-141.
JAMA	Genç F, Kandemirli F. QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. 2020;1:127–141.
MLA	Genç, Fatma ve Fatma Kandemirli. “QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES”. Journal of Amasya University the Institute of Sciences and Technology, c. 1, sy. 2, 2020, ss. 127-41.
Vancouver	Genç F, Kandemirli F. QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. 2020;1(2):127-41.

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