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PubMed2006

Oxidation of azides by the HOF.CH3CN: a novel synthesis of nitro compounds.

The HOF.CH3CN complex, readily prepared by passing F2 through aqueous acetonitrile, is an exceptionally efficient oxygen transfer agent. It is unique in its capacity to oxidize various azides into the corresponding nitro derivatives. This method requires short reactions times and room temperature or below, and the desired nitro compounds were usually isolated in very good yields. The respective nitroso derivatives are believed to be the intermediates in this reaction. Functional groups such as aromatic rings, ketones, nitriles, halides, alcohols, and esters are tolerated. Sulfides react with HOF.CH3CN usually at the same rate as azides. Amines and olefins, however, react faster, so they have to be protected first. Nitro derivatives with various oxygen isotopes can be made using the labeled H18OF.CH3CN. In the case of chiral azides the stereochemistry around the nitrogen-bonded carbons is retained.

Journal Article↗
PubMed2001

Correlations between theoretical and experimental determination of heat of formation of certain aliphatic nitro compounds.

Heats of formation of energetic materials were calculated by Dewar's AM1 and Stewart's PM3 methods. In order to compare the theoretical results with the experimental ones, some correlation models were proposed in this study. Correlations were evaluated by multivariable linear regression method, considering the number of nitro groups and the use of quadratic relations involving the number of carbon, hydrogen, nitrogen, and oxygen atoms. Results indicated very precise correlations. Based on these correlations, heats of formation of some aliphatic nitro compounds can be predicted at 95% predictive interval without experimental analysis.

Journal Article↗
PubMed1986

Nitro compounds (isosorbide dinitrate, 5-isosorbide mononitrate and glyceryl trinitrate) on the femoral vein and femoral artery.

In organ bath studies, the selectivity of isolated femoral vein and artery of rabbit to isosorbide dinitrate (ISDN), 5-isosorbide mononitrate (ISMN), major metabolite of ISDN, and glyceryl trinitrate (GTN) was compared. The femoral vein and artery contracted by norepinephrine were relaxed by all the nitro compounds dose-dependently. Potency order was GTN greater than ISDN greater than ISMN. The maximum inhibitory responses to the nitrocompounds and their pIC50 values (negative logarithms of doses to induce the 50% response) were greater in the femoral vein than in the femoral artery. For ISMN a 3 times greater sensitivity of femoral vein than of femoral artery was found.

Animals↗
PubMed2001

Correlations between theoretical and experimental determination of heat of formation of certain aromatic nitro compounds.

Heats of formation of energetic materials can be obtained either experimentally or theoretically. In order to compare the results of the two methods, some correlation methods were proposed in this study. The molecular structures and heats of formation of nitrobenzenes, nitrotoluenes, nitroanilines, and nitrophenols were calculated by Dewar's AMI and Stewart's PM3 methods. Correlations of heats of formation between the theoretical calculations and experimental results were evaluated by using the multivariable linear regression method. Results indicate that there are very precise correlations. Based on these correlations, heats of formation of some aromatic nitro compounds can be predicted at 95% predictive interval without experimental analysis.

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PubMed2004

Photochemical deposition of SERS active silver nanoparticles on silica gel and their application as catalysts for the reduction of aromatic nitro compounds.

We report an impregnation technique for immobilization of silver(I) gelatin complex on silica gel. Subsequent UV exposure of the dry impregnated silica gel deposited silver nanoparticles on the solid matrix. Conventional techniques (UV-visible spectroscopy, TEM, EDAX, and thermal analysis) have been used to identify and characterize silver particles on silica surfaces. The photoproduced silver particles have shown unique SERS activity that authenticates the presence of silver nanoclusters in the silica matrix. Hence, the surface of the silica matrix remains SERS-active for months. This surface activity of the silica matrix inspired us to successfully study the catalytic reduction of nitro-compounds in aqueous, organic, and three different micellar media. Different thermodynamic parameters for the reduction processes have also been evaluated. Catalytic activity of the particles in micelles is explained in the light of hydrophobic and electrostatic interactions between the substrate and the micelles.

Journal Article↗
PubMed2006

Investigation on the correlation between the interaction energies of all substituted groups and the molecular stabilities of nitro compounds.

A model, similar to an isodesmic reaction, is for the first time presented in this paper for describing, defining, and calculating the interaction energies of the indirectly linked groups or atoms within one molecule. Its applications to nitro substitutes of methane, benzene, and cubane verify its validity for a separate group of closely related compounds by the reasonable correlation between the calculated interaction energies of all substituted groups and the molecular stabilities or experimental impact sensitivities. Comparing with some existing rules of assessing the molecular stability, this so-called interaction energy is calculated using a model considering the chemical structures, that is, the electronic environments of compounds, and can be well related with the stabilities of nitro compounds. All investigation results show that the so-called interaction energy is a new, quantitative, and useful tool to evaluate the stabilities of nitro compounds.

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