Araştırma Makalesi
PDF EndNote BibTex RIS Kaynak Göster

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

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

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.

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.

Ayrıntılar

Birincil Dil İngilizce
Konular Mühendislik
Bölüm Araştırma Makaleleri
Yazarlar

Fatma GENÇ> (Sorumlu Yazar)
İstanbul Yeni Yüzyıl Üniversitesi Eczacılık Fakültesi
Türkiye


Fatma KANDEMİRLİ>
KASTAMONU UNIVERSITY
0000-0001-6097-2184
Türkiye

Yayımlanma Tarihi 31 Aralık 2020
Yayınlandığı Sayı Yıl 2020, Cilt 1, Sayı 2

Kaynak Göster

Bibtex @araştırma makalesi { jauist843307, journal = {Journal of Amasya University the Institute of Sciences and Technology}, issn = {2717-8900}, address = {Amasya University}, publisher = {Amasya Üniversitesi}, year = {2020}, volume = {1}, number = {2}, pages = {127 - 141}, title = {QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES}, key = {cite}, author = {Genç, Fatma and Kandemirli, Fatma} }
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 . Retrieved from https://dergipark.org.tr/tr/pub/jauist/issue/59235/843307
MLA Genç, F. , Kandemirli, F. "QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES" . Journal of Amasya University the Institute of Sciences and Technology 1 (2020 ): 127-141 <https://dergipark.org.tr/tr/pub/jauist/issue/59235/843307>
Chicago Genç, F. , Kandemirli, F. "QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES". Journal of Amasya University the Institute of Sciences and Technology 1 (2020 ): 127-141
RIS TY - JOUR T1 - QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES AU - FatmaGenç, FatmaKandemirli Y1 - 2020 PY - 2020 N1 - DO - T2 - Journal of Amasya University the Institute of Sciences and Technology JF - Journal JO - JOR SP - 127 EP - 141 VL - 1 IS - 2 SN - 2717-8900- M3 - UR - Y2 - 2020 ER -
EndNote %0 Journal of Amasya University the Institute of Sciences and Technology QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES %A Fatma Genç , Fatma Kandemirli %T QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES %D 2020 %J Journal of Amasya University the Institute of Sciences and Technology %P 2717-8900- %V 1 %N 2 %R %U
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 .
AMA Genç F. , Kandemirli F. QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology. 2020; 1(2): 127-141.
Vancouver Genç F. , Kandemirli F. QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology. 2020; 1(2): 127-141.
IEEE F. Genç ve F. Kandemirli , "QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES", Journal of Amasya University the Institute of Sciences and Technology, c. 1, sayı. 2, ss. 127-141, Ara. 2020