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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods .
Molecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo.. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including:
Frémy's salt is a chemical compound with the formula (K 4 [ON(SO 3) 2] 2), sometimes written as (K 2 [NO(SO 3) 2]). It is a bright yellowish-brown solid, but its aqueous solutions are bright violet. It is a bright yellowish-brown solid, but its aqueous solutions are bright violet.
The component ions in a salt can be either inorganic, such as chloride (Cl −), or organic, such as acetate (CH 3 COO −). Each ion can be either monatomic (termed simple ion), such as sodium (Na +) and chloride (Cl −) in sodium chloride, or polyatomic, such as ammonium (NH + 4) and carbonate (CO 2− 3) ions in ammonium carbonate.
Zeise's dimer, [(η 2-C 2 H 4)PtCl 2] 2, derived from Zeise's salt by elimination of KCl followed by dimerisation. COD-platinum dichloride, (cyclooctadiene)PtCl 2, derived from platinum(II) chloride and 1,5-cyclooctadiene, is a common platinum(II) alkene complex. Many other ethylene complexes have been prepared.
In computational chemistry, a constraint algorithm is a method for satisfying the Newtonian motion of a rigid body which consists of mass points. A restraint algorithm is used to ensure that the distance between mass points is maintained.
[1] [2] [3] The reaction is named after the German chemist Siegmund Gabriel. [4] The Gabriel reaction has been generalized to include the alkylation of sulfonamides [5] and imides, followed by deprotection, to obtain amines (see Alternative Gabriel reagents). [6] [7] The alkylation of ammonia is often an unselective and inefficient route to amines.
Magnus's green salt has the same empirical formula as cis-PtCl 2 (NH 3) 2 ("Peyrone chloride") and trans-PtCl 2 (NH 3) 2. [4] These cis and trans compounds are molecules, whereas Magnus's green salt is a polymer. This difference is manifested by the solubility of the molecular complexes in water, whereas Magnus's green salt is insoluble.