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Formal charges in ozone and the nitrate anion. In chemistry, a formal charge (F.C. or q*), in the covalent view of chemical bonding, is the hypothetical charge assigned to an atom in a molecule, assuming that electrons in all chemical bonds are shared equally between atoms, regardless of relative electronegativity.
As an example, summing bond orders in the ammonium cation yields −4 at the nitrogen of formal charge +1, with the two numbers adding to the oxidation state of −3: The sum of oxidation states in the ion equals its charge (as it equals zero for a neutral molecule). Also in anions, the formal (ionic) charges have to be considered when nonzero.
Mulliken charges arise from the Mulliken population analysis [1] [2] and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, particularly those based on the linear combination of atomic orbitals molecular orbital method, and are routinely used as variables in linear regression (QSAR [3]) procedures. [4]
The enthalpy of combustion of propane gas where products do not return to standard state, for example where the hot gases including water vapor exit a chimney, (known as lower heating value) is −2043.455 kJ/mol. [29] The lower heat value is the amount of heat available from burning the substance where the combustion products are vented to the ...
The National Propane Gas Association has a generic MSDS available online here. (Issued 1996) MSDS from Suburban Propane, L.P dated 5/2013 in the SDSdata.org database
In molecular mechanics, several ways exist to define the environment surrounding a molecule or molecules of interest. A system can be simulated in vacuum (termed a gas-phase simulation) with no surrounding environment, but this is usually undesirable because it introduces artifacts in the molecular geometry, especially in charged molecules.
For example, if an ion carries one charge the m/z is numerically equivalent to the molecular or atomic mass of the ion in daltons (Da), where the numerical value of m/Q is abstruse. The m refers to the molecular or atomic mass number (number of nucleons) and z to the charge number of the ion; however, the quantity of m/z is dimensionless by ...
CHELPG (CHarges from ELectrostatic Potentials using a Grid-based method) [1] is an atomic charge calculation scheme developed by Breneman and Wiberg, in which atomic charges are fitted to reproduce the molecular electrostatic potential (MESP) at a number of points around the molecule.