Modulation of the Electronic Properties of 3π-2spiro Compounds Derived from Bridged Oligophenylenes: A Structure–Property Relationship

2013 ◽  
Vol 78 (3) ◽  
pp. 886-898 ◽  
Author(s):  
Cyril Poriel ◽  
Joëlle Rault-Berthelot ◽  
Damien Thirion
Keyword(s):  
Electronic Properties ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship

Structure–property relationship in multi-stimuli responsive D–A–A′ benzothiazole functionalized isomers

2018 ◽  
Vol 6 (40) ◽  
pp. 10888-10901 ◽  
Author(s):  
Anupama Ekbote ◽  
Shaikh M. Mobin ◽  
Rajneesh Misra
Keyword(s):  
Comparative Study ◽  
Electronic Properties ◽  
Positional Isomers ◽  
Stimuli Responsive ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship

Multichromophoric stimuli responsive D–A–A′ molecules were designed and synthesized as positional isomers p-BT, m-BT and o-BT. A comparative study of the photophysical and electronic properties has been carried out to study the effect of position.

scholarly journals Insight into the structure–property relationship of UO2 nanoparticles

2021 ◽  
Author(s):  
Evgeny Gerber ◽  
Anna Yu. Romanchuk ◽  
Stephan Weiss ◽  
Stephen Bauters ◽  
Bianca Schacherl ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Oxidation State ◽  
Structure Property ◽  
X Ray ◽  
Property Relationship ◽  
Structural And Electronic Properties ◽  
Structure Property Relationship ◽  
Relationship Of ◽  
Insight Into

We show that the structural and electronic properties of UO2 NPs (2–3 nm) are similar to those of bulk UO2 under inert conditions, with U(iv) as the dominating oxidation state, though NPs oxidize with time and under the X-ray beam.

A computational view of the change in the geometric and electronic properties of perovskites caused by the partial substitution of Pb by Sn

2015 ◽  
Vol 17 (27) ◽  
pp. 17679-17687 ◽  
Author(s):  
Ming-Gang Ju ◽  
Guangxu Sun ◽  
Yi Zhao ◽  
WanZhen Liang
Keyword(s):  
Electronic Properties ◽  
Partial Substitution ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Relationship Of ◽  
Geometric And Electronic Properties

It is essential to understand the structure-property relationship of mixed Sn/Pb perovskites, which helps to avoid the toxicology issue of lead in perovskite-based devices.

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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