QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES
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...
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| Format: | Article |
| Language: | English |
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Amasya University
2020-07-01
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| Series: | Journal of Amasya University the Institute of Sciences and Technology |
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| Online Access: | https://dergipark.org.tr/en/download/article-file/1110013 |
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| author | Fatma Kandemirli Zaid Al-sawaff Hakan Sezgin Sayıner |
| author_facet | Fatma Kandemirli Zaid Al-sawaff Hakan Sezgin Sayıner |
| author_sort | Fatma Kandemirli |
| collection | DOAJ |
| description | 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). |
| format | Article |
| id | doaj-art-7a07f730290543ba9c727e9537a6166b |
| institution | OA Journals |
| issn | 2717-8900 |
| language | English |
| publishDate | 2020-07-01 |
| publisher | Amasya University |
| record_format | Article |
| series | Journal of Amasya University the Institute of Sciences and Technology |
| spelling | doaj-art-7a07f730290543ba9c727e9537a6166b2025-08-20T02:27:41ZengAmasya UniversityJournal of Amasya University the Institute of Sciences and Technology2717-89002020-07-011111136QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVESFatma Kandemirli0Zaid Al-sawaff1Hakan Sezgin Sayıner2KASTAMONU ÜNİVERSİTESİKASTAMONU UNIVERSITYADIYAMAN ÜNİVERSİTESİA 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).https://dergipark.org.tr/en/download/article-file/1110013benzimidazole derivativeshomolumodft calculationsthermodynamics |
| spellingShingle | Fatma Kandemirli Zaid Al-sawaff Hakan Sezgin Sayıner QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES Journal of Amasya University the Institute of Sciences and Technology benzimidazole derivatives homo lumo dft calculations thermodynamics |
| title | QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES |
| title_full | QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES |
| title_fullStr | QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES |
| title_full_unstemmed | QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES |
| title_short | QUANTUM CHEMICAL STUDY ON TWO BENZIMIDAZOLE DERIVATIVES |
| title_sort | quantum chemical study on two benzimidazole derivatives |
| topic | benzimidazole derivatives homo lumo dft calculations thermodynamics |
| url | https://dergipark.org.tr/en/download/article-file/1110013 |
| work_keys_str_mv | AT fatmakandemirli quantumchemicalstudyontwobenzimidazolederivatives AT zaidalsawaff quantumchemicalstudyontwobenzimidazolederivatives AT hakansezginsayıner quantumchemicalstudyontwobenzimidazolederivatives |