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QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES

Year 2020, Volume: 1 Issue: 1, 1 - 11, 02.07.2020

Abstract

A quantum theoretical study was done on two of benzimidazole derivatives to calculate the energetic behavior of the compounds in the gas phase, where (the density functional theory (DFT), Becke’s three-parameter exchange function and the Lee-Yang-Parr correlation function (B3LYP)) was considered to calculate the quantum chemical descriptors such as (the energy gap between HOMO and LUMO, the total energy, chemical hardness, softness, electrophilicity index, electro-negativity) calculations.
Besides, a theoretical study was done for the compounds, which were in Gas-phase, in order to study and examine the effect of changing the temperature of the molecule which was from (200K to 1000K) on thermodynamics properties (Enthalpy, Entropy, Heat capacity, and correlation properties).

References

  • Reference1 Dr.Murat SARACOGLU Erciyes University Education Faculty muratsaracoglu@gmail.com Kayseri-TURKEY
  • Reference2 Dr. MERYEM EVECEN FACULTY OF SCIENCE AND LITERATURE Amasya University meryem.evecen@amasya.edu.tr mevecen254@gmail.com
Year 2020, Volume: 1 Issue: 1, 1 - 11, 02.07.2020

Abstract

References

  • Reference1 Dr.Murat SARACOGLU Erciyes University Education Faculty muratsaracoglu@gmail.com Kayseri-TURKEY
  • Reference2 Dr. MERYEM EVECEN FACULTY OF SCIENCE AND LITERATURE Amasya University meryem.evecen@amasya.edu.tr mevecen254@gmail.com

Details

Primary Language English
Subjects Engineering
Journal Section Research & Review Articles
Authors

Zaid AL-SAWAFF

Fatma KANDEMİRLİ

Hakan Sezgin SAYINER This is me

Publication Date July 2, 2020
Published in Issue Year 2020 Volume: 1 Issue: 1

Cite

APA AL-SAWAFF, Z., KANDEMİRLİ, F., & SAYINER, H. S. (2020). QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology, 1(1), 1-11.
AMA AL-SAWAFF Z, KANDEMİRLİ F, SAYINER HS. QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. July 2020;1(1):1-11.
Chicago AL-SAWAFF, Zaid, Fatma KANDEMİRLİ, and Hakan Sezgin SAYINER. “QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES”. Journal of Amasya University the Institute of Sciences and Technology 1, no. 1 (July 2020): 1-11.
EndNote AL-SAWAFF Z, KANDEMİRLİ F, SAYINER HS (July 1, 2020) QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology 1 1 1–11.
IEEE Z. AL-SAWAFF, F. KANDEMİRLİ, and H. S. SAYINER, “QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES”, J. Amasya Univ. Inst. Sci. Technol., vol. 1, no. 1, pp. 1–11, 2020.
ISNAD AL-SAWAFF, Zaid et al. “QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES”. Journal of Amasya University the Institute of Sciences and Technology 1/1 (July 2020), 1-11.
JAMA AL-SAWAFF Z, KANDEMİRLİ F, SAYINER HS. QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. 2020;1:1–11.
MLA AL-SAWAFF, Zaid et al. “QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES”. Journal of Amasya University the Institute of Sciences and Technology, vol. 1, no. 1, 2020, pp. 1-11.
Vancouver AL-SAWAFF Z, KANDEMİRLİ F, SAYINER HS. QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. 2020;1(1):1-11.