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MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]
Glucose (C 6 H 12 O 6), ribose (C 5 H 10 O 5), Acetic acid (C 2 H 4 O 2), and formaldehyde (CH 2 O) all have different molecular formulas but the same empirical formula: CH 2 O.This is the actual molecular formula for formaldehyde, but acetic acid has double the number of atoms, ribose has five times the number of atoms, and glucose has six times the number of atoms.
In terms of a graph-based computational procedure, SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph. The chemical graph is first trimmed to remove hydrogen atoms and cycles are broken to turn it into a spanning tree. Where cycles have been broken, numeric suffix labels are ...
In chemistry, a formula unit is the smallest unit of a non-molecular substance, such as an ionic compound, covalent network solid, or metal. [1] [2] It can also refer to the chemical formula for that unit. Those structures do not consist of discrete molecules, and so for them, the term formula unit is used.
Conversion and its related terms yield and selectivity are important terms in chemical reaction engineering.They are described as ratios of how much of a reactant has reacted (X — conversion, normally between zero and one), how much of a desired product was formed (Y — yield, normally also between zero and one) and how much desired product was formed in ratio to the undesired product(s) (S ...
Also acid ionization constant or acidity constant. A quantitative measure of the strength of an acid in solution expressed as an equilibrium constant for a chemical dissociation reaction in the context of acid-base reactions. It is often given as its base-10 cologarithm, p K a. acid–base extraction A chemical reaction in which chemical species are separated from other acids and bases. acid ...
Chemical reactions, as macroscopic unit operations, consist of simply a very large number of elementary reactions, where a single molecule reacts with another molecule. As the reacting molecules (or moieties) consist of a definite set of atoms in an integer ratio, the ratio between reactants in a complete reaction is also in integer ratio.
The following formulas can be used to calculate the volumes of solute (V solute) and solvent (V solvent) to be used: [1] = = where V total is the desired total volume, and F is the desired dilution factor number (the number in the position of F if expressed as "1/F dilution factor" or "xF dilution"). However, some solutions and mixtures take up ...