Theoretical Study of the Structure−Property Relationship in Phosphole Monomers

2000 ◽  
Vol 65 (9) ◽  
pp. 2631-2636 ◽  
Author(s):  
David Delaere ◽  
Alk Dransfeld ◽  
Minh Tho Nguyen ◽  
Luc G. Vanquickenborne
Keyword(s):  
Theoretical Study ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship

scholarly journals Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides

2017 ◽  
Vol 1129 ◽  
pp. 271-282 ◽  
Author(s):  
Nebojša R. Banjac ◽  
Bojan Đ. Božić ◽  
Jelena M. Mirković ◽  
Vesna D. Vitnik ◽  
Željko J. Vitnik ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Relationship Of

Constructing stable phenalenyl-based neutral radicals: a theoretical study

2020 ◽  
Vol 8 (35) ◽  
pp. 12224-12230
Author(s):  
Ping Li ◽  
Shuang Wang ◽  
Zijie Wang ◽  
Chao Zheng ◽  
Yuting Tang ◽  
...  
Keyword(s):  
Systematic Study ◽  
Theoretical Study ◽  
Organic Radicals ◽  
Structure Property ◽  
Property Relationship ◽  
Structure Property Relationship

A systematic study of phenalenyl-based radicals is carried out theoretically to elucidate the structure–property relationship for designing stable organic radicals.

Aggregation Effects on Photophysical Properties of NBN-Doped Polycyclic Aromatic Hydrocarbons: A Theoretical Study

2021 ◽  
Author(s):  
Yi Zeng ◽  
Junfang Yang ◽  
Xiaoyan Zheng
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Structure Property ◽  
Vital Importance ◽  
Property Relationship ◽  
Structure Property Relationship ◽  
Polycyclic Aromatic ◽  
Boron Nitrogen

To realize the precise munipulation of the optoelectrical properties of boron–nitrogen (B–N) unit-doped Polycyclic aromatic hydrocarbons (PAHs), unraveling the structure-property relationship behind is of vital importance. In this work, we...

Dynamic phase diagram of soft nanocolloids

Nanoscale ◽  
2015 ◽  
Vol 7 (33) ◽  
pp. 13924-13934 ◽  
Author(s):  
Sudipta Gupta ◽  
Manuel Camargo ◽  
Jörg Stellbrink ◽  
Jürgen Allgaier ◽  
Aurel Radulescu ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Time Scales ◽  
Theoretical Study ◽  
Structure Property ◽  
Equilibrium Dynamics ◽  
Property Relationship ◽  
Dynamic Phase ◽  
Structure Property Relationship ◽  
Soft Colloids

We present a comprehensive experimental and theoretical study covering micro-, meso- and macroscopic length and time scales, which enables us to establish a generalized view in terms of structure–property relationship and equilibrium dynamics of soft colloids.

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
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