Phosphorescent platinum(ii) alkynyls end-capped with benzothiazole units

2017 ◽  
Vol 46 (14) ◽  
pp. 4628-4641 ◽  
Author(s):  
Rebeca Lara ◽  
Elena Lalinde ◽  
M. Teresa Moreno
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Acceptor Numbers

Phosphorescent platinum(ii) alkynyls. Phosphorescent trans-bis(alkynyl) bis(phosphine) or bis(cyanide) PtII derivatives (1–4) based on the 2-phenylbenzothiazole unit have been prepared. The negative solvatochromic behavior of 4 has been analyzed by the Kamlet–Taft solvent scale and the Gutmann's acceptor numbers. The optical properties were addressed by TD and DFT calculations on 2 and 4.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

scholarly journals Rhodanine-based dyes absorbing in the entire visible spectrum

2017 ◽  
Vol 4 (6) ◽  
pp. 1024-1028 ◽  
Author(s):  
Rafael Sandoval-Torrientes ◽  
Joaquín Calbo ◽  
David García-Fresnadillo ◽  
José Santos ◽  
Enrique Ortí ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electrochemical Characterizations ◽  
Visible Spectrum ◽  
Electronic And Optical Properties ◽  
Entire Visible Spectrum

A series of new broad-absorbing rhodanine-fluorene dyes conjugated with triarylamines are presented. Spectroscopic and electrochemical characterizations, along with theoretical DFT calculations, unveil the electronic and optical properties of the dyes.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Design and synthesis of dichromeno[2,3-b;3′,2′-e]pyridine-12,14-dione to evaluate its optical properties

2017 ◽  
Vol 41 (10) ◽  
pp. 3887-3893 ◽  
Author(s):  
Pritam Biswas ◽  
Jaydip Ghosh ◽  
Tapas Sarkar ◽  
Debabrata Jana ◽  
Chandrakanta Bandyopadhyay
Keyword(s):  
Cyclic Voltammetry ◽  
Optical Properties ◽  
Thermogravimetric Analysis ◽  
Dft Calculations ◽  
Design And Synthesis ◽  
Mild Conditions ◽  
Cv Measurements

An unambiguous synthesis of dichromeno[2,3-b;3′,2′-e]pyridine-12,14-diones has been developed under mild conditions and their optical properties have been evaluated by studying UV-vis absorption and photoluminescence (PL) spectroscopy, cyclic voltammetry (CV) measurements, DFT calculations and thermogravimetric analysis.

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