Quantitative structure-property relationship studies of polymeric cohesive energy by density functional theory

2005 ◽  
Vol 44 (2) ◽  
pp. 409-415 ◽  
Author(s):  
Xinliang Yu ◽  
Xueye Wang ◽  
Xiaobing Li ◽  
Jinwei Gao ◽  
Hanlu Wang
Keyword(s):  
Density Functional Theory ◽  
Cohesive Energy ◽  
Density Functional ◽  
Quantitative Structure ◽  
Structure Property ◽  
Functional Theory ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Structure Property Relationship

scholarly journals Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis

2019 ◽  
Vol 45 ◽  
pp. 146867831986447
Author(s):  
Bilal Achouri ◽  
Yamina Belmiloud ◽  
Meziane Brahimi
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Proton Transfer ◽  
Density Functional ◽  
Quantitative Structure ◽  
Structure Property ◽  
Functional Theory ◽  
Quantitative Structure Property Relationship ◽  
Property Relationship ◽  
Structure Property Relationship

In this work, we focus our attention on chemical reactions confined within carbon nanotubes. As a result of the confinement within carbon nanotubes, novel physical and chemical properties are found for the confined materials. We consider the feasibility of proton transfer inside carbon nanotubes. To do that, we have chosen formamide as the simplest real model for exhibiting the tautomerization in DNA. We have used the quantitative structure–property relationship method, based on geometry optimization and quantum chemical structural descriptors, to illustrate the potential of using the confined space inside carbon nanotubes, which will provide comprehensive information about carbon nanotubes. All calculations have been carried out using density functional theory quantum calculations with the B3LYP functional. The geometries optimized by the Gaussian program were transferred to the computer software DRAGON to calculate pertinent descriptors that could be used in the quantitative structure–property relationship model.

Anticorrosive properties of theophylline on aluminium corrosion in 1M HCl: Experimental, Computational assessment and synergistic effect iodide ions

2021 ◽  
Vol 11 ◽  
Author(s):  
Tigori Mougo André ◽  
Beda Reginald Henriette Blanche ◽  
Niamien Paulin Marius ◽  
Diabaté Donourou
Keyword(s):  
Density Functional Theory ◽  
Synergistic Effect ◽  
Density Functional ◽  
Inhibition Efficiency ◽  
Quantitative Structure ◽  
Structure Property ◽  
Functional Theory ◽  
Quantitative Structure Property Relationship ◽  
Iodide Ions ◽  
Structure Property Relationship

Aims : The aim of this study is to show the anticorrosive properties of 1,3-dimethyl-7H-purine-2,6-dione on aluminium corrosion in 1M hydrochloric acid and to study the synergy effect between iodide ions and this molecule. Background: Research of eco-friendly, low toxic and biodegradable corrosion inhibitors capable of protecting metals in order to support industrialists who spend large sums of money to replace their corroded equipment. Objective: The main objective is to study the anticorrosive properties of theophylline on aluminium corrosion in 1M HCl. Methods: The anticorrosive properties study of theophylline on aluminium corrosion in 1M HCl was evaluated using mass loss, Density Functional Theory at B3LYP/6-31G (d) and Quantitative Structure-Property Relationship methods. Results: The results obtained show that theophylline inhibition efficiency increases with concentration but decreases with increasing temperature with a maximum value of 88% for 5.10-3M at T = 298 K. The result from absorption isotherms reveals that theophylline adsorbs to the aluminium surface according to the modified Langmuir isotherm. Adejo Ekwenshi's isotherm has shown that the molecule adsorption on aluminium is essentially of a physical nature. Thermodynamic adsorption and activation parameters were calculated and analyzed. A synergistic effect between the molecule studied and the iodide ions was found. Furthermore, global and local reactivity were analyzed through density functional theory calculations. Quantitative structure-property relationship methods model has been permitted to correlate experimental and theoretical inhibition efficiencies. Conclusion: Theophylline is an excellent aluminum inhibitor corrosion in the studied solution. Theoretical results were in agreement with experimental data. Other: Finally to find the best set of parameters for modeling the inhibition efficiency.

Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives

2018 ◽  
Vol 21 (7) ◽  
pp. 533-542 ◽  
Author(s):  
Neda Ahmadinejad ◽  
Fatemeh Shafiei ◽  
Tahereh Momeni Isfahani
Keyword(s):  
Thermodynamic Properties ◽  
Predictive Ability ◽  
Total Sample ◽  
Basis Sets ◽  
Quantitative Structure ◽  
Structure Property ◽  
Quantitative Structure Property Relationship ◽  
Chemical Structures ◽  
Property Relationship ◽  
Structure Property Relationship

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets. Conclusion: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.

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