Electronic Modulation of Dithienothiophene (DTT) as π-Center of D-π-D Chromophores on Optical and Redox Properties:  Analysis by UV−Vis−NIR and Raman Spectroscopies Combined with Electrochemistry and Quantum Chemical DFT Calculations

2004 ◽  
Vol 126 (41) ◽  
pp. 13363-13376 ◽  
Author(s):  
Rocío Ponce Ortiz ◽  
Mari Carmen Ruiz Delgado ◽  
Juan Casado ◽  
Víctor Hernández ◽  
Oh-Kil Kim ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Quantum Chemical ◽  
Redox Properties ◽  
Quantum Chemical Dft Calculations

Structure of the HOO-N=N-OOH intermediate in hydrogen peroxide activation of N2: Quantum chemical DFT calculations

2013 ◽  
Vol 54 (1) ◽  
pp. 10-16
Author(s):  
I. I. Zakharov ◽  
M. G. Loriya ◽  
A. B. Tselishchev
Keyword(s):  
Hydrogen Peroxide ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Peroxide Activation ◽  
Quantum Chemical Dft Calculations

1-Vinyl-5-amino-1H-tetrazole: X-ray molecular and crystal structures and quantum-chemical DFT calculations

2008 ◽  
Vol 876 (1-3) ◽  
pp. 260-267 ◽  
Author(s):  
Alexander S. Lyakhov ◽  
Vadim E. Matulis ◽  
Pavel N. Gaponik ◽  
Sergei V. Voitekhovich ◽  
Oleg A. Ivashkevich
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
X Ray ◽  
Molecular And Crystal Structures ◽  
Quantum Chemical Dft Calculations

Electroreduction of Organic Compounds, 35. Quantum Chemical Calculations of Reaction Pathways for the Cathodic Dehalogenation of Chlorodibenzofurans and Oligochlorobenzenes

2005 ◽  
Vol 60 (7) ◽  
pp. 780-786
Author(s):  
Dirk Golinske ◽  
Jürgen Voss
Keyword(s):  
Dft Calculations ◽  
Organic Compounds ◽  
Steric Hindrance ◽  
Quantum Chemical ◽  
Dicarboxylic Acids ◽  
Reaction Pathways ◽  
Mo Calculations ◽  
Density Distributions ◽  
Chloro Derivatives ◽  
Quantum Chemical Dft Calculations

Quantum chemical (DFT) calculations on the course of the electroreductive carboxylation of chloroarenes were performed. An explanation for the extraordinary behaviour of 2- chlorodibenzofuran (2) as compared with the corresponding 1-chloro, 3-chloro and 4-chloro derivatives was sought for and was found in the particular reaction coordinate of 2 and in the SOMO spin density distributions of the four isomers. In the same way, the regioselectivity in the formation of dicarboxylic acids from hexachloro- and 1,2,4,5-tetrachlorobenzene was investigated by DFT-MO calculations and was shown to be due to orbital effects besides steric hindrance.

N-substituted bis(tetrazol-5-yl)diazenes: Synthesis, spectra, X-ray molecular and crystal structures, and quantum-chemical DFT calculations

2010 ◽  
Vol 21 (1) ◽  
pp. 24-35 ◽  
Author(s):  
Tatiyana V. Serebryanskaya ◽  
Vadim E. Matulis ◽  
Alexander S. Lyakhov ◽  
Sergei V. Voitekhovich ◽  
Pavel N. Gaponik ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
X Ray ◽  
Molecular And Crystal Structures ◽  
Quantum Chemical Dft Calculations
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