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

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

scholarly journals Mesoionic tetrazolium-5-aminides: Synthesis, Molecular and Crystal Structures, UV-Vis Spectra, and DFT Calculations

2020 ◽  
Author(s):  
Vladislav A Budevich ◽  
Sergei V Voitekhovich ◽  
Alexander V Zuraev ◽  
Vadim E Matulis ◽  
Vitaly E Matulis ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Quantum Chemical ◽  
Spectral Features ◽  
Dsc Analysis ◽  
X Ray ◽  
Tetrazolium Salts ◽  
Vis Spectroscopy ◽  
Ft Ir ◽  
Methyl Derivatives ◽  
Molecular And Crystal Structures

Tetrazolium-5-aminides have been prepared by tert-butylation of 5-aminotetrazole and its N-methyl derivatives by t-BuOH/HClO4 system followed by treatment of tetrazolium salts by alkali. These mesoionic compounds have been found to show higher reactivity of exocyclic N atom in comparison with 5-aminotetrazoles. They react with 1,2-dibromoethane and 5-(methylsulfonyl)-1-phenyl-1H-tetrazole and substitute bromine and methylsulfonyl groups giving tetrazolium salts or conjugate aminides. Obtained mesoionic tetrazoles have been characterized by elemental analysis, FT-IR, NMR and UV-Vis spectroscopy, TGA/DSC analysis and for 1,3-di-tert-butyltetrazolium-5-aminide, it’s N,N’-ethylene bridged bis-derivative and (1,3-di-tert-butyl-1H-tetrazol-3-ium-5-yl)(1-phenyl-1H-tetrazol-5-yl)amide by single crystal X-ray analysis. Structural and spectral features of tetrazolium-5-aminides are discussed by using quantum-chemical calculations.

scholarly journals Mesoionic tetrazolium-5-aminides: Synthesis, molecular and crystal structures, UV–vis spectra, and DFT calculations

2021 ◽  
Vol 17 ◽  
pp. 385-395
Author(s):  
Vladislav A Budevich ◽  
Sergei V Voitekhovich ◽  
Alexander V Zuraev ◽  
Vadim E Matulis ◽  
Vitaly E Matulis ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Elemental Analysis ◽  
Quantum Chemical ◽  
Spectral Features ◽  
Dsc Analysis ◽  
X Ray ◽  
Tetrazolium Salts ◽  
Vis Spectroscopy ◽  
Methyl Derivatives ◽  
Molecular And Crystal Structures

Tetrazolium-5-aminides have been prepared by the tert-butylation of 5-aminotetrazole and its N-methyl derivatives by the t-BuOH/HClO4 system followed by the treatment of the tetrazolium salts by alkali. The mesoionic compounds have been found to show a higher reactivity of the exocyclic N atom in comparison with 5-aminotetrazoles. The compounds reacted with 1,2-dibromoethane and 5-(methylsulfonyl)-1-phenyl-1H-tetrazole with substitution of bromine and methylsulfonyl groups giving the corresponding tetrazolium salts or conjugate aminides. The obtained mesoionic tetrazoles have been characterized by elemental analysis, FTIR, NMR, and UV–vis spectroscopy, TGA/DSC analysis and for 1,3-di-tert-butyltetrazolium-5-aminide, its N,N’-ethylene-bridged bis-derivative and (1,3-di-tert-butyl-1H-tetrazol-3-ium-5-yl)(1-phenyl-1H-tetrazol-5-yl)amide by single crystal X-ray analysis. The structural and spectral features of the tetrazolium-5-aminides are discussed by using quantum-chemical calculations.

On the Reaction of Hexachlorocyclotriphosphazene with Heptamethyldisilazane. Crystal Structure of P3N3Cl5{N(CH3)[Si(CH3)3]}

2007 ◽  
Vol 72 (10) ◽  
pp. 1407-1419 ◽  
Author(s):  
Radka Voznicová ◽  
Milan Alberti ◽  
Jan Taraba ◽  
Dalibor Dastych ◽  
Pavel Kubáček ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Elemental Analysis ◽  
Molar Ratio ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular And Crystal Structures

The reaction of P3N3Cl6 (1) with heptamethyldisilazane in the molar ratio 1:1 leads to the formation of 2,4,4,6,6-pentachloro-N-methyl-N-(trimethylsilyl)cyclotriphosphazen-2-amine, P3N3Cl5{N(CH3)[Si(CH3)3]} (2). Compound 2 was characterized by elemental analysis and spectroscopically. Molecular and crystal structures of 2 were determined by X-ray diffraction. 2 is monoclinic, space group P21/n. Experimental data were compared with results of DFT calculations.

X-ray crystal structures and DFT calculations of differently charged aminocyclophosphazenes

2009 ◽  
Vol 928 (1-3) ◽  
pp. 1-11 ◽  
Author(s):  
Ivan I. Vorontsov ◽  
Dzidra R. Tur ◽  
Vladimir S. Papkov ◽  
Mikhail Yu. Antipin
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
X Ray

Quinoneimido Complexes of a Metalloporphyrin: Isolation, X-ray Crystal Structures, and DFT Calculations

2010 ◽  
Vol 5 (4) ◽  
pp. 759-763 ◽  
Author(s):  
Wai-Man Tsui ◽  
Jie-Sheng Huang ◽  
Glenna So Ming Tong ◽  
Steven C. F. Kui ◽  
Chi-Ming Che ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Crystal Structures ◽  
X Ray

Influence of ortho-substituent on the molecular and crystal structures of 2-(N-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures

2019 ◽  
Vol 75 (5) ◽  
pp. 887-902 ◽  
Author(s):  
Svitlana V. Shishkina ◽  
Irina S. Konovalova ◽  
Sergiy M. Kovalenko ◽  
Pavlo V. Trostianko ◽  
Anna O. Geleverya ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Polymorphic Modification ◽  
Aryl Group ◽  
Group Iii ◽  
Pairwise Interactions ◽  
Group I ◽  
Polymorphic Modifications ◽  
Molecular And Crystal Structures

During a comprehensive study of a series of 2-(N-arylimino)coumarin-3-carboxamides with the aryl group substituted in the ortho-position by either a halogen atom, a methyl group or a methoxy group, the existence of three groups of isotypic crystal structures has been revealed. The similarity of crystal structures belonging to the same groups was confirmed by the analysis based on the comparison of pairwise interactions energies obtained from quantum chemical calculations. Group I includes unsubstituted, methyl-substituted and polymorphic modification 1 of fluoro-substituted 2-(N-arylimino)coumarin-3-carboxamide. Structures of polymorphic modification 2 of fluoro-substituted derivative, chloro-substituted and polymorphic modification 1 of bromo-substituted 2-(N-arylimino)coumarin-3-carboxamide may represent group II. Group III contains structures of polymorphic modification 2 of bromo-substituted derivative, iodine- and methoxy-substituted 2-(N-arylimino)coumarin-3-carboxamides. Structures of the same type group have extremely close parameters of the unit cell as well as those of molecular and crystal structures. But they are not identical. Polymorphic modifications of fluoro- and bromo-substituted 2-(N-arylimino)coumarin-3-carboxamides belong to different crystal types mainly due to different arrangement of basic structural motifs separated out using quantum chemical calculations.

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