New Hydrazinium Salts of 5,5'-Azotetrazolate

2001 ◽  
Vol 56 (9) ◽  
pp. 857-870 ◽  
Author(s):  
Anton Hammerl ◽  
Gerhard Holl ◽  
M. Kaiser ◽  
Thomas M. Klapötke ◽  
Peter Mayer ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Vibrational Spectroscopy ◽  
Elemental Analysis ◽  
Density Functional ◽  
Nbo Analysis ◽  
Functional Theory ◽  
Explosion Products ◽  
Multinuclear Nmr Spectroscopy ◽  
Guanidinium Azotetrazolate

Abstract Salts of the 5,5′-azotetrazolate dianion with several different hydrazinium cations were pre­ pared. The compounds were characterized by elemental analysis, vibrational spectroscopy (IR, Raman) and multinuclear NMR spectroscopy (1H, 13C, 14 N). The crystal structures of the di-tert-butylhydrazinium, the ethylenedihydrazinium, the diguanidinium and the bis-triamino-guanidinium azotetrazolate were determined. The thermal, shock and friction sensitivities of all compounds were investigated and their explosion products were analysed. For the 5,5′-azotetr-azolate dianion the structure was calculated with density functional theory (B3-LYP). An NBO analysis was performed for the 5,5′-azotetrazolate dianion in order to understand the charge distribution of the dianion.

scholarly journals Experimental and Computational Studies on N-alkylation Reaction of N-Benzoyl 5-(Aminomethyl)Tetrazole

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 704-713
Author(s):  
Younas Aouine ◽  
Aaziz Jmiai ◽  
Anouar Alami ◽  
Abdallah El Asri ◽  
Souad El Issami ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Computational Study ◽  
Benzyl Bromide ◽  
13C Nmr Spectroscopy ◽  
Alkylation Reaction ◽  
Computational Studies ◽  
Functional Theory ◽  
1H And 13C Nmr

The N-alkylation reaction of N-benzoyl 5-(aminomethyl)tetrazole (5-AMT) with benzyl bromide was carried out in the presence of K2CO3 as a base. Two separable regioisomers were obtained, thus their purification led to determine the proportion of each of them, and their structures were attributed essentially based on 1H and 13C NMR spectroscopy in addition to the elemental analysis and MS data. In order to confirm the results obtained at the synthesis level, a computational study was carried out by application of density functional theory (DFT) using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP).

Hexaethyl-2,4-dicarba-nido-hexaborane(8), Deprotonation and Complexation Studied by NMR Spectroscopy and Density Functional Theory (DFT) Calculations

2004 ◽  
Vol 59 (6) ◽  
pp. 685-691 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Hans-Jörg Schanz
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Analogous Reaction ◽  
Sandwich Complex ◽  
Dft Methods ◽  
Functional Theory ◽  
Nmr Data

Deprotonation of hexaethyl-2,4-dicarba-nido-borane(8) 2 leads first to the hexaethyl-2,4-dicarbanido- borate(1−) 3, and further deprotonation, using BuLi/KOtBu, gives the hexaethyl-2,4-dicarbanido- hexaborate(2−) 4. The reaction of 3 with FeCl2 affords the commo-ferracarborane [Fe(Et6-2,4- C2B4H)2] 5, and the analogous reaction of 4 leads to the anionic sandwich complex [Fe(Et6-2,4- C2B4)2]2− 6 which can be protonated to give 5. The complex 5 contains two hydrido ligands, each bridging the iron and two boron atoms. Reactions were monitored and the products were characterised by 11B NMR spectroscopy in solution. The geometries of the carboranes, the borates (all unsubstituted and permethyl-substituted) and the iron complexes (all unsubstituted) were optimised by DFT methods [B3LYP/6-311+G(d,p) or B3LYP/6-31+G(d)], and the relevant NMR data [chemical shifts δ11B, δ13C, δ57Fe, and coupling constants 1J(13C,1H), 1J(11B,1H), 1J(57Fe,1H), 1J(57Fe,11B)] were calculated at the same level of theory.

scholarly journals Structure and vibrational spectroscopy of methanesulfonic acid

2018 ◽  
Vol 5 (12) ◽  
pp. 181363 ◽  
Author(s):  
Lisha Zhong ◽  
Stewart F. Parker
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Linear Chain ◽  
Methanesulfonic Acid ◽  
Chain Structure ◽  
Trifluoromethanesulfonic Acid ◽  
Functional Theory

In this work, we have used a combination of vibrational spectroscopy (infrared, Raman and inelastic neutron scattering) and periodic density functional theory to investigate the structure of methanesulfonic acid (MSA) in the liquid and solid states. The spectra clearly show that the hydrogen bonding is much stronger in the solid than the liquid state. The structure of MSA is not known; however, mineral acids typically adopt a chain structure in condensed phases. A periodic density functional theory (CASTEP) calculation based on the linear chain structure found in the closely related molecule trifluoromethanesulfonic acid gave good agreement between the observed and calculated spectra, particularly with regard to the methyl and sulfonate groups. The model accounts for the large widths of the asymmetric S-O stretch modes; however, the external mode region is not well described. Together, these observations suggest that the basic model of four molecules in the primitive unit cell, linked by hydrogen bonding into chains, is correct, but that MSA crystallizes in a different space group than that of trifluoromethanesulfonic acid.

scholarly journals Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

2020 ◽  
Vol 11 (8) ◽  
pp. 2231-2242 ◽  
Author(s):  
Croix J. Laconsay ◽  
Ka Yi Tsui ◽  
Dean J. Tantillo
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Nbo Analysis ◽  
Functional Theory

We interrogate a type of heterolytic fragmentation called a ‘divergent fragmentation’ using density functional theory (DFT), natural bond orbital (NBO) analysis, ab initio molecular dynamics (AIMD), and external electric field (EEF) calculations.

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