Computational Investigation of the Efference of Different Fullerenes on Aktogen High Energy
Journal Title: International Journal of new Chemistry - Year 2016, Vol 3, Issue 4
Abstract
In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, enthalpy, entropy and Gibbs free energy relative to molecular mass, molecular volume and measured level in this study at a given temperature, were evaluated against each other.
Authors and Affiliations
Lily Banjo
Keywords
Related Articles
- EP ID EP46170
- DOI -
- Views 282
- Downloads 0
Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study
In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method...
Theoretical study of the properties of adenine amino acid tetomers with C60
In this research at the Adenine tautomers and their fullerene derivatives were optimized. NBO calculations and NMR for the tautomers and their Fullerene derivatives were carried out at the B3lyp/6-31G*quantum chemistry l...
Computational Investigation of Carbonyl Positioning Mechanism in Mn (CO) 5CH2F Complex by Functional Density Theory
In this study, quantum computation was performed by density functional theory (DFT) on carbon monoxide placement in the Mn (CO) 5CH2F complex. First, all geometric optimization structures and then CO depositional mechani...
The Synthesis of 2, 6 diamino- 3, 5-dinitropyridine from Direct Nitration Reaction of 2, 6 diamino pyridine in Different Temperature Conditions by Density Functional Theory
In this article, synthesis of the explosive 2, 6 (diamino) 3, 5 dinitro pyridine (ANPY) of the direct nitration reaction of 2, 6 diamino pyridine in different conditions of temperature, with density functional theory met...
Reaction between Thiouracil derivatives and Chloroasetic acid in gas and soluble phases:A theoretical study
Thiouracilis a historically relevant anti-thyroid preparation. Because of its structure you can find it in various chemical reactions differently. In this study, the reaction of Thiouracil with Chloroacetic acid and the...