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The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
The International Chemical Identifier (InChI, pronounced / ˈɪntʃiː / IN-chee) [3] is a textual identifier for chemical substances, designed to provide a standard way to encode molecular information and to facilitate the search for such information in databases and on the web. Initially developed by the International Union of Pure and ...
The bond order itself is the number of electron pairs (covalent bonds) between two atoms. [2] For example, in diatomic nitrogen N≡N, the bond order between the two nitrogen atoms is 3 (triple bond). In acetylene H–C≡C–H, the bond order between the two carbon atoms is also 3, and the C–H bond order is 1 (single bond).
Carbon–nitrogen bond. A carbon–nitrogen bond is a covalent bond between carbon and nitrogen and is one of the most abundant bonds in organic chemistry and biochemistry. [ 1 ] Nitrogen has five valence electrons and in simple amines it is trivalent, with the two remaining electrons forming a lone pair. Through that pair, nitrogen can form an ...
Chemical table file. Chemical table file (CT file) is a family of text-based chemical file formats that describe molecules and chemical reactions. One format, for example, lists each atom in a molecule, the x-y-z coordinates of that atom, and the bonds among the atoms.
This is an accepted version of this page This is the latest accepted revision, reviewed on 23 September 2024. Portable Document Format, a digital file format For other uses, see PDF (disambiguation). Portable Document Format Adobe PDF icon Filename extension.pdf Internet media type application/pdf, application/x-pdf application/x-bzpdf application/x-gzpdf Type code PDF (including a single ...
The σ from the 2p is more non-bonding due to mixing, and same with the 2s σ. This also causes a large jump in energy in the 2p σ* orbital. The bond order of diatomic nitrogen is three, and it is a diamagnetic molecule. [12] The bond order for dinitrogen (1σ g 2 1σ u 2 2σ g 2 2σ u 2 1π u 4 3σ g 2) is three because two electrons are now ...
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. For example, in the homolytic dissociation of ...