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This reaction gives the methanol solvate of the dichloride, which upon heating in a vacuum at about 160 °C converts to anhydrous FeCl 2. [4] The net reaction is shown: Fe + 2 HCl → FeCl 2 + H 2. FeBr 2 and FeI 2 can be prepared analogously. An alternative synthesis of anhydrous ferrous chloride is the reduction of FeCl 3 with chlorobenzene: [5]
In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a chemical element can make. For example, carbon's valence is 4. In a chemical graph, an atom is saturated if it reaches its valence. A graph is connected if there is at least one path between each pair of vertices.
This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
A notable molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
3D structure generation with the help of the external program BUILD3D; Simple spectra predictions, including 13 C-NMR, 1 H-NMR (based on additive rules and functional group lookup methods), and IR [3] Simple property estimation, including pK a, octanol-water partition coefficient, and gas-phase enthalpy change.
(I) Free energy perturbation (FEP) simulations, (II) empirical valence bond (EVB), calculations of reaction free energies, (III) linear interaction energy (LIE) calculations of receptor-ligand binding affinities Free open source GNU GPLv2 or later Q: QuantumATK: Yes Yes Yes Yes Yes No Yes Yes Yes Complete atomistic modeling platform for ...
In industry, iron(III) chloride is used as a catalyst for the reaction of ethylene with chlorine, forming ethylene dichloride (1,2-dichloroethane): [43] H 2 C=CH 2 + Cl 2 → ClCH 2 CH 2 Cl. Ethylene dichloride is a commodity chemical, which is mainly used for the industrial production of vinyl chloride, the monomer for making PVC. [44]
ACD/ChemSketch allows for both basic structure drawing and importation of 3D and 2D .MDL files from other molecular modelling programs. ChemSketch has been favorably compared to other molecular modelling software, especially ChemDraw, based on its ability to display a wide range of structural components and the ease of creating complex structures quickly.