A Highly Oxidizing and Isolable Oxoruthenium(V) Complex [RuV(N4O)(O)]2+: Electronic Structure, Redox Properties, and Oxidation Reactions Investigated by DFT Calculations

2013 ◽  
Vol 8 (9) ◽  
pp. 2046-2056 ◽  
Author(s):  
Xiangguo Guan ◽  
Sharon Lai-Fung Chan ◽  
Chi-Ming Che
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Redox Properties ◽  
Oxidation Reactions

Anthracene-Based Zwitterion with a Small HOMO‒LUMO Energy Gap

Synthesis ◽  
2021 ◽  
Author(s):  
Ayane Kayama ◽  
Akihiro Shimizu ◽  
Ryo Shintani
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Light Absorption ◽  
Energy Gap ◽  
Redox Properties ◽  
Low Energy ◽  
Structure And Properties ◽  
Lumo Energy ◽  
Homo Lumo

We have designed and synthesized an anthracene-based zwitterion, 2-methyl-2-azoniaanthracene-7-olate. The zwitterion shows amphoteric redox properties and low-energy light absorption originating from the small HOMO‒LUMO energy gap of ca. 1.7 eV. DFT calculations show that the combination of replacing the C–H with N+–Me and introducing O− is necessary to alter the electronic structure and properties of anthracene significantly.

DFT calculations of electronic structure evaluation and intermolecular interactions of p53-derived peptides with cytotoxic effect on breast cancer

2021 ◽  
Vol 140 (8) ◽  
Author(s):  
Carolina Barrientos-Salcedo ◽  
Maricarmen Lara-Rodríguez ◽  
Linda Campos-Fernández ◽  
Martha Legorreta-Herrera ◽  
Isabel Soto-Cruz ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Cytotoxic Effect ◽  
Structure Evaluation

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

Electronic structure of crystalline uranium nitride: LCAO DFT calculations

2007 ◽  
Vol 48 (S1) ◽  
pp. S125-S133 ◽  
Author(s):  
R. A. Évarestov ◽  
A. I. Panin ◽  
M. V. Losev
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Uranium Nitride

scholarly journals The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

2018 ◽  
Vol 20 (36) ◽  
pp. 23467-23479 ◽  
Author(s):  
Long Van Duong ◽  
Eduard Matito ◽  
Miquel Solà ◽  
Hadi Behzadi ◽  
Mohammad Jafar Momeni ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Structure And Stability ◽  
Molecular And Electronic Structure

To explore the possibility of large cylindrical Ge clusters, we investigated the molecular and electronic structure of the germanium tube Ge30H12, composed of six parallel, planar hexagons using DFT calculations, and Ge33H12 generated from the insertion of Ge atoms at the center of three inner hexagons of Ge30H12.

scholarly journals Stability and electronic structure of hydrogen vacancies in ADP: hybrid DFT with vdW correction

RSC Advances ◽  
2018 ◽  
Vol 8 (13) ◽  
pp. 6931-6939 ◽  
Author(s):  
Tingting Sui ◽  
Yafei Lian ◽  
Mingxia Xu ◽  
Lisong Zhang ◽  
Yanlu Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
High Temperature ◽  
Dft Calculations ◽  
Temperature Region ◽  
High Temperature Region

Hybrid DFT calculations with vdW correction well explain the defect-induced conductivity break of ADP in the high-temperature region.

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