Crystal structure, Raman spectroscopy study and quantum chemical DFT calculations of N-phenyl -3-para nitro phenyl isoxazolidine-5-carbonitrile

2021 ◽  
pp. 131029
Author(s):  
Karima Boudhar ◽  
Mahdi Debieche ◽  
Ahcene Serhane ◽  
Abdelhamid Zeghdaoui
Keyword(s):  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Quantum Chemical ◽  
Spectroscopy Study ◽  
Quantum Chemical Dft Calculations

Molecular structure of diethylaminoalane in the solid state: an X-ray powder diffraction, DFT calculation and Raman spectroscopy study

2016 ◽  
Vol 72 (2) ◽  
pp. 232-240 ◽  
Author(s):  
Thomas Bernert ◽  
Morten B. Ley ◽  
Javier Ruiz-Fuertes ◽  
Michael Fischer ◽  
Michael Felderhoff ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Powder Diffraction ◽  
Dft Calculation ◽  
Membered Ring ◽  
Monoclinic Space Group ◽  
Spectroscopy Study ◽  
X Ray

The crystal structure of diethylaminoalane, [H2Al—N(C2H5)2]2, was determined by X-ray powder diffraction in conjunction with DFT calculations. Diethylaminoalane crystallizes in the monoclinic space groupP21/cwitha= 7.4020 (2),b= 12.9663 (3),c= 7.2878 (2) Å and β = 90.660 (2)° at 293 K. The crystal structure was confirmed by DFT calculations and Raman spectroscopy. The molecular structure of diethylaminoalane consists of dimers of [H2Al—N(CH2CH3)2] in which an Al2N2four-membered ring is formed by a center of inversion. Such an arrangement of the aminoalane moieties in the crystal structure is well known for this class of compound, as shown by the comparison with ethylmethylaminoalane and diisopropylaminoalane.

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
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