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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Amasya University
2020-07-01
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| Series: | Journal of Amasya University the Institute of Sciences and Technology |
| Subjects: | |
| Online Access: | https://dergipark.org.tr/en/download/article-file/1110013 |
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| Summary: | 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). |
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| ISSN: | 2717-8900 |