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2 → C 6 H 4 Cl 2 + HCl. The reaction also affords the 1,4- and small amounts of the 1,3-isomer. The 1,4- isomer is preferred over the 1,2- isomer due to steric hindrance. The 1,3- isomer is uncommon because it is a meta- compound, while chlorine, like all halogens, is an ortho/para-director in terms of electrophilic aromatic substitution.
In section 5.5.5 of his book, Allen [4] compares the reaction field with other methods, focusing on the simulation of the Stockmayer system (the simplest model for a dipolar fluid, such as water). The work of Adams, et al. (1979) showed that the reaction field produces results with thermodynamic quantities (volume, pressure and temperature ...
1,2-Dichlorobenzene or ortho-dichlorobenzene; 1,3-Dichlorobenzene or meta-dichlorobenzene; 1,4-Dichlorobenzene or para-dichlorobenzene. All three isomers are colorless chlorobenzenes with the formula C 6 H 4 Cl 2. They differ structurally based on where the two chlorine atoms are attached to the ring.
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Typical dipole moments for simple diatomic molecules are in the range of 0 to 11 D. Molecules with symmetry point groups or containing inversion symmetry will not have a permanent dipole moment, while highly ionic molecular species have a very large dipole moment, e.g. gas-phase potassium bromide, KBr, with a dipole moment of 10.41 D. [3] A proton and an electron 1 Å apart have a dipole ...
The chemical compound 1,2-dichloroethane, commonly known as ethylene dichloride (EDC), is a chlorinated hydrocarbon. It is a colourless liquid with a chloroform -like odour . The most common use of 1,2-dichloroethane is in the production of vinyl chloride , which is used to make polyvinyl chloride (PVC) pipes, furniture and automobile ...
1,2-Dichloro-4-nitrobenzene is an organic compound with the formula 1,2-Cl 2 C 6 H 3-4-NO 2. This pale yellow solid is related to 1,2-dichlorobenzene by the replacement of one H atom with a nitro functional group. This compound is an intermediate in the synthesis of agrochemicals.
[1] [2] Wannier functions are the localized molecular orbitals of crystalline systems. The Wannier functions for different lattice sites in a crystal are orthogonal, allowing a convenient basis for the expansion of electron states in certain regimes. Wannier functions have found widespread use, for example, in the analysis of binding forces ...