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  2. Molecular graph - Wikipedia

    en.wikipedia.org/wiki/Molecular_graph

    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. Its vertices are labeled ...

  3. Bond graph - Wikipedia

    en.wikipedia.org/wiki/Bond_graph

    Bond graphs are multi-energy domain (e.g. mechanical, electrical, hydraulic, etc.) and domain neutral. This means a bond graph can incorporate multiple domains seamlessly. The bond graph is composed of the "bonds" which link together "single-port", "double-port" and "multi-port" elements (see below for details).

  4. Chemical graph generator - Wikipedia

    en.wikipedia.org/wiki/Chemical_graph_generator

    A vertex and edge-labelled graph = (,) is described as a chemical graph where is the set of vertices, i.e., atoms, and is the set of edges, which represents the bonds. In graph theory, the degree of a vertex is its number of connections. In a chemical graph, the maximum degree of an atom is its valence, and the maximum number of bonds a ...

  5. Lewis structure - Wikipedia

    en.wikipedia.org/wiki/Lewis_structure

    Another shorthand structural diagram is the skeletal formula (also known as a bond-line formula or carbon skeleton diagram). In a skeletal formula, carbon atoms are not signified by the symbol C but by the vertices of the lines. Hydrogen atoms bonded to carbon are not shown—they can be inferred by counting the number of bonds to a particular ...

  6. Topological index - Wikipedia

    en.wikipedia.org/wiki/Topological_index

    In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index, also known as a connectivity index, is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. [1]

  7. Molecular geometry - Wikipedia

    en.wikipedia.org/wiki/Molecular_geometry

    Molecular geometries can be specified in terms of 'bond lengths', 'bond angles' and 'torsional angles'. The bond length is defined to be the average distance between the nuclei of two atoms bonded together in any given molecule. A bond angle is the angle formed between three atoms across at least two bonds.

  8. Tetrahedral molecular geometry - Wikipedia

    en.wikipedia.org/wiki/Tetrahedral_molecular_geometry

    In a tetrahedral molecular geometry, a central atom is located at the center with four substituents that are located at the corners of a tetrahedron.The bond angles are arccos(− ⁠ 1 / 3 ⁠) = 109.4712206...° ≈ 109.5° when all four substituents are the same, as in methane (CH 4) [1] [2] as well as its heavier analogues.

  9. Reaction coordinate - Wikipedia

    en.wikipedia.org/wiki/Reaction_coordinate

    In chemistry, a reaction coordinate [1] is an abstract one-dimensional coordinate chosen to represent progress along a reaction pathway. Where possible it is usually a geometric parameter that changes during the conversion of one or more molecular entities , such as bond length or bond angle .