Ligand Substitution Effect on Electronic Structure and Optical Properties of Nickel Porphyrazines

1996 ◽  
Vol 35 (18) ◽  
pp. 5304-5312 ◽  
Author(s):  
Liqun Guo ◽  
D. E. Ellis ◽  
B. M. Hoffman ◽  
Y. Ishikawa
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Substitution Effect ◽  
Ligand Substitution

Ligand Substitution Effect on Optical Properties in Conducting Tetraazaporphyrines

1995 ◽  
Vol 393 ◽  
Author(s):  
Liqun Guo ◽  
D. E. Ellis ◽  
O. V. Gubanova ◽  
B. M. Hoffman
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Substitution Effect ◽  
Ligand Substitution ◽  
High Symmetry ◽  
Double Peak ◽  
Densities Of States ◽  
Self Consistent ◽  
Spin Distributions

ABSTRACTSelf-consistent Density Functional calculations have been performed on a variety of planar conjugated Ni-centered macrocycles with a basic tetraazaporphyrinic core and dithiolene groups (PZ) or fused-benzo groups (PC). Theoretical energy diagrams, charge and spin distributions and densities of states have been obtained in order to understand the electronic structure modifications due to peripheral ligand substitution. The substituents role in altering electronic properties and charge distribution of the porphyrazine macrocycles has been used to interpret the observed variations in optical absorption profiles. In the Q-band (∼ 680 nm) region, a single peak is seen for high symmetry (D4h) macrocycles and a double peak for lower symmetry (D2h and C2v) systems. Calculated intensities and band splittings are compared in detail with qualitative molecular orbital models and experiment in the visible and UV regions. Predictions are made for the infrared absorption and semiconducting band gap.

Keto-salicylaldehyde azine: asymmetric substituent effect on their optical properties via electron-donating group insertion

2020 ◽  
Vol 8 (3) ◽  
pp. 996-1001 ◽  
Author(s):  
Jialin Tong ◽  
Kexin Zhang ◽  
Jing Wang ◽  
Hui Li ◽  
Fan Zhou ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Substituent Effect ◽  
Metal Ion ◽  
Substitution Effect

Asymmetric substitution effect at K-terminal or S-terminal in KSA-based derivatives plays a key role in their AIE performance and metal ion responsiveness via simple intrinsic electronic structure tunings.

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

Electronic structure and optical properties of spinel structure Zn1-xNixAl2O4 nanopowders synthesized by sol-gel method

2021 ◽  
pp. 138582
Author(s):  
Qiang Lu ◽  
Zhiqiang Wei ◽  
Xiaojuan Wu ◽  
Shangpan Huang ◽  
Meijie Ding ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Spinel Structure ◽  
Sol Gel ◽  
Gel Method ◽  
Sol Gel Method
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