Interplay between Solution Processing and Electronic Structure in Metal-Free Organic Magnets Based on a TEMPO Pentacene Derivative

2016 ◽  
Vol 120 (6) ◽  
pp. 3289-3294 ◽  
Author(s):  
C. Arantes ◽  
E. T. Chernick ◽  
M. Gruber ◽  
M. L. M. Rocco ◽  
T. Chassé ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solution Processing ◽  
Metal Free ◽  
Organic Magnets

Paramagnetic Character in Thin Films of Metal-Free Organic Magnets Deposited on TiO2(110) Single Crystals

2013 ◽  
Vol 117 (50) ◽  
pp. 26675-26679 ◽  
Author(s):  
Reza Kakavandi ◽  
Sabine-Antonia Savu ◽  
Andrea Caneschi ◽  
Maria Benedetta Casu
Keyword(s):  
Thin Films ◽  
Single Crystals ◽  
Metal Free ◽  
Organic Magnets

Electronic structure and NH-tautomerism of a novel metal-free phenanthroline-annelated phthalocyanine

2017 ◽  
Vol 140 ◽  
pp. 469-479 ◽  
Author(s):  
Alexander G. Martynov ◽  
John Mack ◽  
Bokolombe P. Ngoy ◽  
Tebello Nyokong ◽  
Yulia G. Gorbunova ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Metal Free

scholarly journals Engineering defects in 2D g-C3N4 for wideband, efficient electromagnetic absorption at elevated temperature

2021 ◽  
Author(s):  
Hualiang Lv ◽  
Xiaodi Zhou ◽  
Guanglei Wu ◽  
Ufuoma I Kara ◽  
Xiaoguang Wang
Keyword(s):  
Electronic Structure ◽  
Elevated Temperature ◽  
Chemical Stability ◽  
Carbon Nitride ◽  
Mass Density ◽  
High Specific Surface Area ◽  
Metal Free ◽  
Electromagnetic Absorption ◽  
2D Nanomaterials ◽  
Excellent Chemical

Metal-free 2D nanomaterials such as graphitic carbon nitride (g-C3N4) nanosheets have attracted enormous attention due to their ultralow mass density, excellent chemical stability, high specific surface area, unique electronic structure...

scholarly journals Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2945
Author(s):  
Yuriy A. Zhabanov ◽  
Alexey V. Eroshin ◽  
Igor V. Ryzhov ◽  
Ilya A. Kuzmin ◽  
Daniil N. Finogenov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Nickel Complex ◽  
Spectral Characteristics ◽  
Enthalpy Of Sublimation ◽  
Knudsen Effusion ◽  
Complete Active Space ◽  
Metal Free ◽  
Dynamic Correlation ◽  
Knudsen Effusion Method

The Knudsen effusion method with mass spectrometric control of the vapor composition was used to study the possibility of a congruent transition to the gas phase and to estimate the enthalpy of sublimation of metal-free tetrakis(1,2,5-thiadiazolo)porphyrazine and its nickel complex (H2TTDPz and NiTTDPz, respectively). The geometrical and electronic structure of H2TTDPz and NiTTDPz in ground and low-lying excited electronic states were determined by DFT calculations. The electronic structure of NiTTDPz was studied by the complete active space (CASSCF) method, following accounting dynamic correlation by multiconfigurational quasi-degenerate second-order perturbation theory (MCQDPT2). A geometrical structure of D2h and D4h symmetry was obtained for H2TTDPz and NiTTDPz, respectively. According to data obtained by the MCQDPT2 method, the nickel complex possesses the ground state 1A1g, and the wave function of the ground state has the form of a single determinant. Electronic absorption and vibrational (IR and resonance Raman) spectra of H2TTDPz and NiTTDPz were studied experimentally and simulated theoretically.

scholarly journals Metal-free 2D layered organic ammonium halide framework realizing full-color persistent room-temperature phosphorescence

2021 ◽  
Author(s):  
Shangwei Feng ◽  
Qiuqin Huang ◽  
Shuming Yang ◽  
Zhenghuan Lin ◽  
Qidan Ling
Keyword(s):  
Electronic Structure ◽  
Room Temperature ◽  
Heavy Atom ◽  
Metal Halides ◽  
Room Temperature Phosphorescence ◽  
Nano Structure ◽  
Inorganic Hybrid ◽  
Metal Free ◽  
Full Color ◽  
Atom Effect

Organic-inorganic hybrid metal halides have attracted intensive attention because of their unique electronic structure and solution processability. They have rigid micro/nano structure and heavy atom effect, which has obvious advantages...

Electronic structure modulation of metal-free graphdiyne for acidic oxygen evolution reaction

2D Materials ◽  
2021 ◽  
Author(s):  
Zhiqiang Zheng ◽  
Yurui Xue ◽  
Yaqi Gao ◽  
Zhongqiang Wang ◽  
Shuya Zhao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
High Performance ◽  
Carbon Materials ◽  
Metal Free ◽  
Catalytic Activities ◽  
Structure Modulation ◽  
Flexible Metal ◽  
Kinetics Of

Abstract Developing high-performance metal-free electrocatalysts for acidic oxygen evolution reaction (AOER) is highly desirable but remains great challenge. Here we report a rationally substituting sp-C strategy for the synthesis of methyl- and hydrogen-substituted graphdiyne (MGDY, HGDY) nanowires arrays as 3D porous flexible metal-free electrodes for AOER. Methyl group in MGDY with stronger electron-pushing effect makes electrons around the acetylenic carbon atoms more delocalized, resulting in more uneven distributed surface charge, and higher intrinsic catalytic activities for AOER than HGDY, with the smaller overpotential of 406 mV at 10 mA cm−2 than HGDY and previously reported metal-free electrocatalysts. Our results reveal that the modulation of the electronic structure of GDY by selectively substituting sp-C allows for facilitating charge transfer kinetics, improving adsorption of reaction intermediate, and thereby accelerating the sluggish kinetics of AOER. This work provides us an ideal opportunity for studying the exact HER/OER mechanisms of metal-free carbon materials.

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