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In chemical graph theory and in mathematical chemistry, a molecular graph or chemical graph is a representation of the structural formula of a chemical compound in terms of graph theory. A chemical graph is a labeled graph whose vertices correspond to the atoms of the compound and edges correspond to chemical bonds.
Chemical structures are traditionally represented using lines indicating chemical bonds between atoms and drawn on paper (2D structural formulae).While these are ideal visual representations for the chemist, they are unsuitable for computational use and especially for search and storage.
The simplest compound of bromine is hydrogen bromide, HBr. It is mainly used in the production of inorganic bromides and alkyl bromides , and as a catalyst for many reactions in organic chemistry. Industrially, it is mainly produced by the reaction of hydrogen gas with bromine gas at 200–400 °C with a platinum catalyst.
The structural formula of a chemical compound is a graphic representation of the molecular structure (determined by structural chemistry methods), showing how the atoms are connected to one another. [1] The chemical bonding within the molecule is also shown, either explicitly or implicitly.
Chemical similarity (or molecular similarity) refers to the similarity of chemical elements, molecules or chemical compounds with respect to either structural or functional qualities, i.e. the effect that the chemical compound has on reaction partners in inorganic or biological settings.
An example of a simple chain reaction is the thermal decomposition of acetaldehyde (CH 3 CHO) to methane (CH 4) and carbon monoxide (CO). The experimental reaction order is 3/2, [4] which can be explained by a Rice-Herzfeld mechanism. [5] This reaction mechanism for acetaldehyde has 4 steps with rate equations for each step :
Methylamine, also known as methanamine, is an organic compound with a formula of CH 3 NH 2. This colorless gas is a derivative of ammonia, but with one hydrogen atom being replaced by a methyl group. It is the simplest primary amine.
Chemical graph theory is the topology branch of mathematical chemistry which applies graph theory to mathematical modelling of chemical phenomena. [1] The pioneers of chemical graph theory are Alexandru Balaban, Ante Graovac, Iván Gutman, Haruo Hosoya, Milan Randić and Nenad Trinajstić [2] (also Harry Wiener and others). In 1988, it was ...