Effect of Multiple Oxadiazole Rings with Nitro and Nitramino Functionalities on Energetic Properties: Computational Analysis of Structure-Property Relationship

2021 ◽  
Author(s):  
Anjali Maan ◽  
Ramling S. Mathpati ◽  
Vikas Ghule ◽  
Srinivas Dharavath
Keyword(s):  
Computational Analysis ◽  
Building Blocks ◽  
Structure Property ◽  
Energetic Compounds ◽  
Energetic Properties ◽  
Property Relationship ◽  
Structure Property Relationship

The oxadiazole ring is an essential nitrogen-containing heterocycle and valuable building blocks in developing numerous functionalized energetic compounds. Intending to understand the effect of multiple oxadiazole rings on the energetic...

1,3,4-Oxadiazole based thermostable energetic materials: synthesis and structure–property relationship

2020 ◽  
Vol 44 (16) ◽  
pp. 6643-6651 ◽  
Author(s):  
Tingou Yan ◽  
Guangbin Cheng ◽  
Hongwei Yang
Keyword(s):  
Energetic Materials ◽  
Structure Property ◽  
Materials Synthesis ◽  
Energetic Properties ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
New Compounds

A combination of 1,3,4-oxadiazole and pyrazole produces a series of new compounds with satisfactory energetic properties.

Exploration of Bis(Arylimidazole) Iridium Picolinate Complexes

2017 ◽  
Author(s):  
Aron Huckaba ◽  
sadig aghazada ◽  
iwan zimmermann ◽  
giulia grancini ◽  
natalia gasilova ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Photophysical Properties ◽  
Structure Property ◽  
Aryl Group ◽  
Ligand Modification ◽  
Property Relationship ◽  
Structure Property Relationship

The straightforward synthesis and photophysical properties of a new series of heteroleptic Iridium (III) bis(2-arylimidazole) picolinate complexes is reported. Each complex has been characterized by NMR, UV-Vis, cyclic voltammetry, and the emissive properties of each is described. By systematically modifying first the cyclometallating aryl group on the arylimidazole ligand and then the picolinate ligand, the ramifications of ligand modification in these complexes was better understood through the construction of a structure-property relationship.

Exploration of Bis(Arylimidazole) Iridium Picolinate Complexes

2017 ◽  
Author(s):  
Aron Huckaba ◽  
sadig aghazada ◽  
iwan zimmermann ◽  
giulia grancini ◽  
natalia gasilova ◽  
...  
Keyword(s):  
Cyclic Voltammetry ◽  
Photophysical Properties ◽  
Structure Property ◽  
Aryl Group ◽  
Ligand Modification ◽  
Property Relationship ◽  
Structure Property Relationship

The straightforward synthesis and photophysical properties of a new series of heteroleptic Iridium (III) bis(2-arylimidazole) picolinate complexes is reported. Each complex has been characterized by NMR, UV-Vis, cyclic voltammetry, and the emissive properties of each is described. By systematically modifying first the cyclometallating aryl group on the arylimidazole ligand and then the picolinate ligand, the ramifications of ligand modification in these complexes was better understood through the construction of a structure-property relationship.

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.

Structure–property relationship of acceptor-substituted oligothiophenes

Tetrahedron ◽  
2010 ◽  
Vol 66 (45) ◽  
pp. 8729-8733 ◽  
Author(s):  
M.S. Wrackmeyer ◽  
M. Hummert ◽  
H. Hartmann ◽  
M.K. Riede ◽  
K. Leo
Keyword(s):  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Relationship Of

Copolymerization of urea and murexide for efficient photocatalytic hydrogen evolution and tetracycline degradation

2021 ◽  
Author(s):  
Zhilu Du ◽  
Xinyu Zhao ◽  
Yingnan Zhao ◽  
Huiying Sun ◽  
Yingqi Li ◽  
...  
Keyword(s):  
Small Molecules ◽  
Hydrogen Evolution ◽  
Effective Strategy ◽  
Structure Property ◽  
Photocatalytic Hydrogen Evolution ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Tetracycline Degradation ◽  
Depth Study

Copolymerization of urea and small molecules is an effective strategy to modify g-C3N4. To in-depth study the important effects of the introduction of small molecular moiety on the structure-property relationship...

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