Research Article
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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 Sayı 1
Authors

Zaid AL-SAWAFF> (Primary Author)
KASTAMONU UNIVERSITY
0000-0001-8789-4905
Türkiye


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


Hakan Sezgin SAYINER This is me
ADIYAMAN ÜNİVERSİTESİ
Türkiye

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

Cite

Bibtex @research article { jauist739466, journal = {Journal of Amasya University the Institute of Sciences and Technology}, issn = {2717-8900}, address = {Amasya University}, publisher = {Amasya University}, year = {2020}, volume = {1}, number = {1}, pages = {1 - 11}, title = {QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES}, key = {cite}, author = {Al-sawaff, Zaid and Sayıner, Hakan Sezgin} }
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 . Retrieved from https://dergipark.org.tr/en/pub/jauist/issue/55760/739466
MLA Al-sawaff, Z. , Kandemirli, F. , Sayıner, H. S. "QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES" . Journal of Amasya University the Institute of Sciences and Technology 1 (2020 ): 1-11 <https://dergipark.org.tr/en/pub/jauist/issue/55760/739466>
Chicago Al-sawaff, Z. , Kandemirli, F. , Sayıner, H. S. "QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES". Journal of Amasya University the Institute of Sciences and Technology 1 (2020 ): 1-11
RIS TY - JOUR T1 - QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES AU - ZaidAl-sawaff, FatmaKandemirli, Hakan SezginSayıner Y1 - 2020 PY - 2020 N1 - DO - T2 - Journal of Amasya University the Institute of Sciences and Technology JF - Journal JO - JOR SP - 1 EP - 11 VL - 1 IS - 1 SN - 2717-8900- M3 - UR - Y2 - 2020 ER -
EndNote %0 Journal of Amasya University the Institute of Sciences and Technology QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES %A Zaid Al-sawaff , Fatma Kandemirli , Hakan Sezgin Sayıner %T QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES %D 2020 %J Journal of Amasya University the Institute of Sciences and Technology %P 2717-8900- %V 1 %N 1 %R %U
ISNAD Al-sawaff, Zaid , Kandemirli, Fatma , Sayıner, Hakan Sezgin . "QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES". Journal of Amasya University the Institute of Sciences and Technology 1 / 1 (July 2020): 1-11 .
AMA Al-sawaff Z. , Kandemirli F. , Sayıner H. S. QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology. 2020; 1(1): 1-11.
Vancouver Al-sawaff Z. , Kandemirli F. , Sayıner H. S. QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES. Journal of Amasya University the Institute of Sciences and Technology. 2020; 1(1): 1-11.
IEEE Z. Al-sawaff , F. Kandemirli and H. S. Sayıner , "QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES", Journal of Amasya University the Institute of Sciences and Technology, vol. 1, no. 1, pp. 1-11, Jul. 2020