Theoretical studies nitration

Dithiolylium salts, 3-phenyl-nitration, 5, 91 theoretical studies, 6, 784... 

A plant explosion involved a mixture of nitrobenzene, nitric acid and a substantial quantity of water. Detonation occurred with a speed and power comparable to TNT. This was unexpected in view of the presence of water in the mixture [1]. The later reference deals with a detailed practical and theoretical study of this system and determination of the detonability limits and shock-sensitivity. The limits of detonability coincided with the limits of miscibility over a wide portion of the ternary composition diagram. In absence of water, very high sensitivity (similar to that of glyceryl nitrate) occurred between 50 and 80% nitric acid, the stoicheiometric proportion being 73% [2],... 

Extensive experimental and theoretical studies have been performed in an effort to determine the decomposition and combustion processes of nitrate esters. This... 

Chlorine and bromine nitrate serve as temporary reservoirs for chlorine and bromine, taking them out of their ozone destruction cycles. (While theoretical studies suggest that other forms of bromine such as 02Br0N02 could in principle also act as reservoirs (Lee et al., 1999a, 1999b), there is no evidence at the present time that these are important under atmospheric conditions.)... 

Wurzler, S., A. I. Flossmann, H. R Pruppacher, and S. E. Schwartz, The Scavenging of Nitrate by Clouds and Precipitation. I. A Theoretical Study of the Uptake and Redistribution of NaNO, Particles and HNO, Gas by Growing Cloud Drops Using an Entraining Air Parcel Model, J. Atmos. Chem., 20, 259-280 (1995). 

A fire and explosion reulted from encapsulating nuclear waste [15], consisting mostly of sodium nitrate, in asphalt. The full details of the reaction reported are complex, the principles simple [12]. Nitrate/asphalt has previously seen application as rocket fuel and may have been behind Greek Fire [Editor]. A more theoretical study, also looking at the influence of silver compounds has appeared [13]. 

Nitrations of aromatic compounds represent one of the most important classes or organic reactions. However, although a lot of data has been collected in relation to simple substituted benzenes, and the reactions have been subjected to quantitative and theoretical studies, the nitration of phenyl heterocycles has been much less studied in a systematic way. This chapter has attempted to bring together as much information as possible on the topic through a manual search of Chemical Abstracts and recent literature. 

K.K. Onchoke et al., Density functional theoretical study of nitrated polycyclic aromatic hydrocarbons. Polycyclic Aromat. Compd. 24, 37-64 (2004)... 

Rearrangement of the peroxynitrite to nitrate has been a long outstanding issue. A previous theoretical study suggested that this rearrangement proceeds via a three-centered transition state, which for HOONO corresponds to an activation energy of about 60 kcalmol [89-92]. However, the three-centered transition state is likely hindered by the substitute of a carbon chain to the hydrogen atom, and... 

The aim of the present work is to perform a detailed theoretical study of the electronic structures of actinyl nitrates. Relativistic effects are remarkable in the electronic structure and chemical bonding of heavy atoms such as actinide elements[6j. In our previous study, we applied the relativistic discrete variational Dirac-Fock-Slater(DV-DFS) method to study of the electronic structure of uranyl nitrate dihydrate[7]. The accuracy of the DV-DFS method was demonstrate by its ability to reproduce the uranyl nitrate dihydrate experimental X-ray photoelectron spectrum. 

The 1,2,4-triazolium-3-aminide 42a is a typical mesoionic compound. It has been used as an analytical reagent (Nitron, Busch s reagent) for the detection of nitrate anions for a long time and was first described more than 100 years ago (1905CB861). It was found in 2012 that it is in equilibrium with its N-heterocyclic carbene 42b, which can be trapped with various reagents (Scheme 34) (2012CC227). A 2015 theoretical study of the Nitron—carbene equihbrium su ested that Nitron may react via the anionic N-heterocychc carbene 42c rather than the neutral species 42b (Scheme 34) (2015T6846). 

Dieguez, O., and Vanderbilt, D. 2007. Theoretical study of ferroelectric potassium nitrate. Physical Review B 16. 

A second question concerning Eqn 1 is a very important one whether the HCl 4-CIONO2 reaction occurs in one step, i.e., as written in Eqn 1 (with HCl understood to be acid ionized), or via a two step mechanism involving the hydrolysis of chlorine nitrate, CIONO2 -I- H2O — HOCl -I-HNO3, followed by the reaction HOCl 4- HCl CI2 + H2O. In the first theoretical study of the mechanism of the first step of the CIONO2 hydrolysis mechanism on ice [6], it was found that, in contrast to previous suggestions [7], the reaction proceeded via a proton transfer sequence in... 

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