Conformation of the azo bond and its influence on the molecular and crystal structures, IR and Raman spectra, and electron properties of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine – Quantum chemical DFT calculations

2018 ◽  
Vol 191 ◽  
pp. 521-531 ◽  
Author(s):  
J. Michalski ◽  
I. Bryndal ◽  
J. Lorenc ◽  
K. Hermanowicz ◽  
J. Janczak ◽  
...  
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Dft Calculations ◽  
Crystal Structures ◽  
Raman Spectra ◽  
Quantum Chemical ◽  
Ir And Raman Spectra ◽  
Molecular And Crystal Structures ◽  
Ir And Raman ◽  
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

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 ◽  
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Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
Quantum Chemical ◽  
X Ray ◽  
Molecular And Crystal Structures ◽  
Quantum Chemical Dft Calculations

DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

2018 ◽  
Vol 49 (4) ◽  
pp. 668-683 ◽  
Author(s):  
Marco Pagliai ◽  
Iacopo Osticioli ◽  
Austin Nevin ◽  
Salvatore Siano ◽  
Gianni Cardini ◽  
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Dft Calculations ◽  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Anthraquinone Dyes ◽  
Ir And Raman
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