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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).
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 with the kinds of the corresponding atoms and edges are labeled with the types of bonds. [1] For particular purposes any of the labelings may be ignored. A hydrogen-depleted molecular graph ...
In agreement with this description the photoelectron spectrum for water shows a sharp peak for the nonbonding 1b 1 MO (12.6 eV) and three broad peaks for the 3a 1 MO (14.7 eV), 1b 2 MO (18.5 eV) and the 2a 1 MO (32.2 eV). [29] The 1b 1 MO is a lone pair, while the 3a 1, 1b 2 and 2a 1 MO's can be localized to give two O−H bonds and an in-plane ...
[1] [2] [3] Introduced by Gilbert N. Lewis in his 1916 article The Atom and the Molecule, a Lewis structure can be drawn for any covalently bonded molecule, as well as coordination compounds. [4] Lewis structures extend the concept of the electron dot diagram by adding lines between atoms to represent shared pairs in a chemical bond.
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.
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]
For example, cyclopropene is usually written C1=CC1, but if the double bond is chosen as the ring-closing bond, it may be written as C=1CC1, C1CC=1, or C=1CC=1. (The first form is preferred.) C=1CC-1 is illegal, as it explicitly specifies conflicting types for the ring-closing bond. Ring-closing bonds may not be used to denote multiple bonds.
A bond graph in solid-state chemistry is a chemical formula of an extended structure, in which direct bonding connectivities are shown. An example is the AuORb 3 perovskite, the unit cell of which is drawn on the left and the bond graph (with added numerical values) on the right: