Year 2020, Volume 1 , Issue 1, Pages 1 - 11 2020-07-02

QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES

Zaid AL-SAWAFF [1] , Hakan Sezgin SAYINER [2] , Fatma KANDEMİRLİ [3]


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).
benzimidazole derivatives, HOMO, LUMO, DFT Calculations, Thermodynamics
  • 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
Primary Language en
Subjects Engineering
Journal Section Sayı 1
Authors

Author: Zaid AL-SAWAFF (Primary Author)
Institution: KASTAMONU UNIVERSITY
Country: Turkey


Author: Hakan Sezgin SAYINER
Institution: ADIYAMAN ÜNİVERSİTESİ
Country: Turkey


Author: Fatma KANDEMİRLİ
Institution: KASTAMONU ÜNİVERSİTESİ
Country: Turkey


Dates

Publication Date : July 2, 2020

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}, pages = {1 - 11}, doi = {}, title = {QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES}, key = {cite}, author = {Al-sawaff, Zaid and Kandemirli, Fatma} }
APA Al-sawaff, Z , Sayıner, H , Kandemirli, F . (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 , Sayıner, H , Kandemirli, F . "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 , Sayıner, H , Kandemirli, F . "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 - Zaid Al-sawaff , Hakan Sezgin Sayıner , Fatma Kandemirli 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 , Hakan Sezgin Sayıner , Fatma Kandemirli %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 , Sayıner, Hakan Sezgin , Kandemirli, Fatma . "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 , Sayıner H , Kandemirli F . 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 , Sayıner H , Kandemirli F . 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 , H. Sayıner and F. Kandemirli , "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