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
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 | Research Article |
| Authors | |
| Publication Date | July 2, 2020 |
| IZ | https://izlik.org/JA39AW66RG |
| Published in Issue | Year 2020 Volume: 1 Issue: 1 |
Cite
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