Topic
Nitroethane
About: Nitroethane is a research topic. Over the lifetime, 697 publications have been published within this topic receiving 9836 citations. The topic is also known as: nitroetan & 1-nitroethane.
Papers published on a yearly basis
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Papers
TL;DR: The transferable potentials for phase equilibria (TraPPE) force fields are extended to amine, nitro, nitrile, and amide functionalities and to pyridine and pyrimidine, with excellent agreement with experimental results.
Abstract: The transferable potentials for phase equilibria (TraPPE) force fields are extended to amine, nitro, nitrile, and amide functionalities and to pyridine and pyrimidine. In many cases, the same parameters for a functional group are used for both united-atom and explicit-hydrogen representations of alkyl tails. Following the TraPPE philosophy, the nonbonded interaction parameters were fitted to the vapor-liquid coexistence curves for selected one-component systems. Coupled-decoupled configurational-bias Monte Carlo simulations in the Gibbs ensemble were applied to neat (methyl-, dimethyl-, trimethyl-, ethyl-, diethyl-, or triethyl-)amine, nitromethane, nitroethane, nitrobenzene, acetonitrile, propionitrile, acetamide, propanamide, butanamide, pyridine, and pyrimidine. Excellent agreement with experimental results was found, with the mean unsigned errors being less than 1% for both the critical temperature and the normal boiling temperature. Similarly, the liquid densities at low reduced temperatures are reproduced to within 1%, and the deviation for the critical densities is about 4%. Additional simulations were performed for the binary mixtures of methylamine + n-hexane, diethyl ether + acetonitrile, 1-propanol + acetonitrile, and nitroethane + ethanol. With the exception of the methylamine/n-hexane mixture for which the separation factor is substantially overestimated, agreement with experiment for the other three mixtures is very satisfactory.
239 citations
TL;DR: In this paper, the absorption spectrum of HNO in the region 6500-7700 A has been photographed on a 35-ft grating and the observed spectrum consists of three bands: an intense one at the long-wavelength end of the spectrum and two weaker bands towards shorter wavelengths.
Abstract: The absorption spectrum of HNO in the region 6500–7700 A has been photographed on a 35-ft grating. The observed spectrum consists of three bands: an intense one at the long-wavelength end of the spectrum and two weaker bands towards shorter wavelengths. All the bands have extensive rotational structure of the perpendicular type. The spectrum was observed after the flash photolysis of nitromethane, nitroethane, isoamyl nitrite, and mixtures of nitric oxide and ammonia. The "lifetime" of the HNO was about 1/10 second under our experimental conditions. The spectrum of DNO has also been photographed. From the constants obtained from the rotational analysis the molecular geometry has been determined. For the lower electronic stateFor the upper electronic stateThe most probable identification of the observed electronic transition is 1A″ ← 1A′.
234 citations
TL;DR: A theory of the effect of hindered internal rotation on β-proton coupling constants in free radicals is proposed and discussed in this article, where the results of both classical and quantum-mechanical treatments are applied to recent ESR data on the anion radicals of several nitroalkanes.
Abstract: A theory of the effect of hindered internal rotation on β‐proton coupling constants in free radicals is proposed and discussed. The results of both classical and quantum‐mechanical treatments are applied to recent ESR data on the anion radicals of several nitroalkanes. It is shown that a twofold barrier to internal rotation of magnitude 1.4 kcal/mole can account for the observed variation of proton coupling constants between the nitroethane and 2‐nitropropane anion radicals. The temperature dependence of the coupling constants is predicted. In the equation aβH = (B0+B2 cos2θ)ρπ, it is shown that the term B0 may be attributed to residual torsional motion of β protons in the crystal lattice.
194 citations
TL;DR: This work represents the first general enantioselective aza-Henry method for azomethines derived from enolizable aldehydes, giving rise to enantiomeric excesses above 94%.
Abstract: In situ generated azomethines from readily available precursors react with nitromethane in the presence of 120 mol % of CsOH·H2O and 12 mol % of quinine- and cinchonidine-derived quaternary ammonium chlorides to provide the corresponding aza-Henry adducts in good yields and very high selectivities. It represents the first general enantioselective aza-Henry method for azomethines derived from enolizable aldehydes, giving rise to enantiomeric excesses above 94%. In addition, the reactions with nitroethane afforded high diastereo- and enantioselectivities (syn:anti up to 95:5; up to 98% ee for syn).
170 citations
TL;DR: In this paper, a highly enantio- and diastereoselective Henry reaction of various aldehydes with nitroethane was developed using the guanidine-thiourea bifunctional catalyst 1 (syn selectivity of 86:14 to 99:1 with 84−99% ee).
155 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2024 | 4 |
| 2023 | 2 |
| 2022 | 8 |
| 2021 | 4 |
| 2020 | 5 |
| 2019 | 9 |