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1-bromo-4-nitrobenzene

 
National Institutes of Health

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2020
2020
In this work, a phosphine-based covalent organic framework (Phos-COF-1) is successfully synthesized and employed as a template… Expand
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2020
2020
In this study, new types of amphiphilic calix[4]arene derivatives bearing N-alkyl/aryl imidazolium/benzimidazolium fragments were… Expand
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2017
2017
The FT-IR and FT-Raman spectra of 1-bromo-4-nitrobenzene (1B4NB) have been recorded in the range 400-4000 cm -1 and 100-4000 cm… Expand
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2016
2016
Halonitrobenzenes (HNBs) are a class of molecules that are highly toxic to human health and the ecological environment. Thus… Expand
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2016
2016
---------------------------------------------------------------------***--------------------------------------------------------------------Abstract This work presents the solid phase FTIR and FT-Raman spectra of 1-Bromo-4-Nitrobenzene (1B4NB) were recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. The fundamental vibrational frequencies and intensities of the vibrational bands were calculated using density functional theory (DFT) with B3LYP method and standard 6-311++G (d, p) basis set combinations. The infrared and Raman spectra were also predicted from the calculated intensities. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. Comparison of simulated spectra with the experimental spectra provided important information about the ability of the computational method to describe the vibrational modes. The calculated and observed frequencies are found to be in good agreement. The theoretical UV-Vis spectrum of the compound and the electronic properties, such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies were obtained by TD-DFT approach. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of 1B4NB were calculated using the Guauge Independent Atomic Orbital (GIAO) method. The Mullikan charges of the molecule were computed using DFT calculations. The chemical reactivity and Thermodynamic properties of 1B4NB at different temperatures were also calculated. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping molecular electron density isosurface with the molecular electrostatic potential. 
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2014
2014
The electrochemical reduction of 1-bromo-4-nitrobenzene (p-BrC6H4NO2) at zinc microelectrodes in the [C4mPyrr][NTf2] ionic liquid… Expand
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2013
2013
Radical anions of 1-bromo-4-nitrobenzene (p-BrC6H4NO2) are shown to be reactive in the room temperature ionic liquid N-butyl-N… Expand
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Highly Cited
2005
Highly Cited
2005
[reaction: see text] An efficient Pd(OAc)2/Dabco-catalyzed Stille cross-coupling reaction procedure has been developed. In the… Expand
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