Synthesis, spectroscopic, electrochemical characterization, density functional theory (DFT), time dependent density functional theory (TD‐DFT), and antibacterial studies of some Co(II), Ni(II), and Cu(II) chelates of ( E )‐4‐(1,5‐dimethyl‐3‐oxo‐2‐phenyl‐2,3‐dihydro‐1 H ‐pyrazol‐4‐yl)‐1‐(3‐hydroxynaphthalen‐2‐yl)methylene) thiosemicarbazide Schiff base ligand

2020 ◽  
Vol 34 (8) ◽  
Author(s):  
Ayman K. El‐Sawaf ◽  
Yasser K. Abdel‐Monem ◽  
Maged A. Azzam
Keyword(s):  
Density Functional Theory ◽  
Schiff Base ◽  
Schiff Base Ligand ◽  
Density Functional ◽  
Electrochemical Characterization ◽  
Time Dependent ◽  
Functional Theory ◽  
Antibacterial Studies ◽  
Td Dft ◽  
Dependent Density

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

The optical and electronic properties of graphene quantum dots with oxygen-containing groups: a density functional theory study

2017 ◽  
Vol 5 (24) ◽  
pp. 5984-5993 ◽  
Author(s):  
Jianguang Feng ◽  
Hongzhou Dong ◽  
Liyan Yu ◽  
Lifeng Dong
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Density Functional ◽  
Graphene Quantum Dots ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Optical And Electronic Properties ◽  
Td Dft ◽  
Dependent Density

The effects of five types of oxygen-containing functional groups (–COOH, –COC–, –OH, –CHO, and –OCH3) on graphene quantum dots (GQDs) are investigated using time-dependent density functional theory (TD-DFT).

scholarly journals The structure and UV spectroscopy of benzene–water (Bz–W6) clusters using time-dependent density functional theory

2014 ◽  
Vol 13 (11) ◽  
pp. 1549-1560 ◽  
Author(s):  
Divya Sharma ◽  
Martin J. Paterson
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Spectra ◽  
Water Cluster ◽  
Density Functional ◽  
Uv Spectroscopy ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

MP2, DFT and TD-DFT applied to benzene–(water)6 clusters show how both perturb the electronic spectra of each other and give rise to new charge transfer features from the benzene to the water cluster.

The Photoluminescence Properties of the Alkali Metals Functionalized Adamantane Studied by Using Linear-Response Time-Dependent Density Functional Theory (TD-DFT) Calculations

2015 ◽  
Vol 1131 ◽  
pp. 117-122
Author(s):  
Nikorn Shinsuphan ◽  
Sriprajak Krongsuk ◽  
Vittaya Amornkitbamrung
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stokes Shift ◽  
Time Dependent ◽  
Photoluminescence Properties ◽  
Functional Theory ◽  
Absorption And Emission ◽  
Td Dft ◽  
Dependent Density

The photoluminescence properties of pristine adamantane molecule have been calculated by time-dependent density functional theory (TD-DFT) within the hybrid functional level. This study aims to investigate the luminescence properties of the pristine adamantane molecule and its functionalized with neutral and ion of alkali metal to form C10H16-nXn structure (where X is Li, Li+, Na and Na+ atoms, n=1). The electronic gap of the pristine adamantane (7.15 eV) is too wide, leading to an insulator property. While all the functionalized adamantanes exhibit semiconducting behavior. The absorption and emission energies of the original structure are 6.51 eV and 5.63 eV, respectively which are in good agreement with experimental results. The pure adamantane exhibits a broad photoluminescence peak in the ultraviolet region (UV). The Stokes shift of the transition between vertical and emission is 0.88 eV which agrees well with the previous work that measures the Stokes shift of 0.7 eV. The modification of adamantane indicates that the absorption and emission gaps substantially decreases. Substituting with alkali metal causes the photoluminescence onset can be shifted from the UV to the near-IR region. These results suggest that pure and the alkali metal functionalized adamantane molecules are promoting as candidate materials for the opto-electronic applications in the ultraviolet to infrared spectral regions.

Dye chemistry with time-dependent density functional theory

2014 ◽  
Vol 16 (28) ◽  
pp. 14334-14356 ◽  
Author(s):  
Adèle D. Laurent ◽  
Carlo Adamo ◽  
Denis Jacquemin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

We present a representative panel of TD-DFT applications in the colour chemistry field.

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