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QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES

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

Zaid Al-sawaff Fatma Kandemirli Hakan Sezgin Sayıner

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).

Keywords

benzimidazole derivatives HOMO LUMO DFT Calculations Thermodynamics

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

Zaid Al-sawaff Fatma Kandemirli Hakan Sezgin Sayıner

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
There are 2 citations in total.

Details

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

Zaid Al-sawaff

Fatma Kandemirli

Hakan Sezgin Sayıner This is me

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

Cite

APA Al-sawaff, Z., Kandemirli, F., & Sayıner, 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, Kandemirli F, Sayıner 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 Kandemirli, and Hakan Sezgin Sayıner. “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, Kandemirli F, Sayıner 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. Kandemirli, and H. S. Sayıner, “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, Kandemirli F, Sayıner 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, Kandemirli F, Sayıner HS. QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. J. Amasya Univ. Inst. Sci. Technol. 2020;1(1):1-11.
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