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3D (left and center) and 2D (right) representations of the terpenoid molecule atisane.

In chemistry, a molecule is defined as a sufficiently stable electrically neutral group of at least two atoms in a definite arrangement held together by very strong chemical bonds. It can also be defined as a unit of two or more atoms held together by covalent bonds.^[1]^[2] Molecules are distinguished from polyatomic ions in this strict sense. In organic chemistry and biochemistry, the term molecule is used less strictly and also is applied to charged organic molecules and biomolecules.

This definition has evolved as knowledge of the structure of molecules has increased. Earlier definitions were less precise defining molecules as the smallest particles of pure chemical substances that still retain their composition and chemical properties.^[3] This definition often breaks down since many substances in ordinary experience, such as rocks, salts, and metals, are composed of large networks of chemically bonded atoms or ions, but are not made of discrete molecules.

In the kinetic theory of gases the term molecule is often used for any gaseous particle regardless of their composition.^[4] According to this definition noble gas particles are considered molecules despite the fact that they are composed of a single non-bonded atom.

A molecule may consist of atoms of the same chemical element, as with oxygen (O₂), or of different elements, as with water (H₂O). Atoms and complexes connected by non-covalent bonds such as hydrogen bonds or ionic bonds are generally not considered single molecules.

No typical molecule can be defined for ionic crystals (salts) and covalent crystals (network solids), although these are often composed of repeating unit cells that extend either in a plane (such as in graphite) or three-dimensionally (such as in diamond or sodium chloride). The theme of repeated unit-cellular-structure also holds for most condensed phases with metallic bonding. In glasses (solids that exist in a vitreous disordered state), atoms may also be held together by chemical bonds without any definable molecule, but also without any of the regularity of repeating units that characterises crystals.

Molecular science

The science of molecules is called molecular chemistry or molecular physics, depending on the focus. Molecular chemistry deals with the laws governing the interaction between molecules that results in the formation and breakage of chemical bonds, while molecular physics deals with the laws governing their structure and properties. In practice, however, this distinction is vague. In molecular sciences, a molecule consists of a stable system (bound state) comprising two or more atoms. Polyatomic ions may sometimes be usefully thought of as electrically charged molecules. The term unstable molecule is used for very reactive species, i.e., short-lived assemblies (resonances) of electrons and nuclei, such as radicals, molecular ions, Rydberg molecules, transition states, van der Waals complexes, or systems of colliding atoms as in Bose-Einstein condensates.

History

The term "molecule", from the French molécule meaning "extremely minute particle," was coined by French philosopher Rene Descartes in the 1620s. Although the existence of molecules was accepted by many chemists since the early 19th century as a result of Dalton's laws of Definite and Multiple Proportions (1803-1808) and Avogadro's law (1811), there was some resistance among positivists and physicists such as Mach, Boltzmann, Maxwell, and Gibbs, who saw molecules merely as convenient mathematical constructs. The work of Perrin on Brownian motion (1911) is considered to be the final proof of the existence of molecules.

Molecular size

Most molecules are far too small to be seen with the naked eye, but there are exceptions. DNA, a macromolecule, can reach macroscopic sizes, as can molecules of many polymers. The smallest molecule is the diatomic hydrogen (H₂), with an overall length of roughly twice the 74 picometres (0.74 Å) bond length. Molecules commonly used as building blocks for organic synthesis have a dimension of a few Å to several dozen Å. Single molecules cannot usually be observed by light (as noted above), but small molecules and even the outlines of individual atoms may be traced in some circumstances by use of an atomic force microscope. Some of the largest molecules are macromolecules or supermolecules.

Radius

Effective molecular radius is the size a molecule displays in solution.^[5] The table of permselectivity for different substances contains examples.

Molecular formula

A compound's empirical formula is the simplest integer ratio of the chemical elements that constitute it. For example, water is always composed of a 2:1 ratio of hydrogen to oxygen, and ethyl alcohol or ethanol is always composed of carbon, hydrogen, and oxygen in a 2:6:1 ratio. However, this does not determine the kind of molecule uniquely - dimethyl ether has the same ratio as ethanol, for instance. Molecules with the same atoms in different arrangements are called isomers.

The molecular formula reflects the exact number of atoms that compose the molecule and so characterizes different isomers.

The empirical formula is often the same as the molecular formula but not always. For example the molecule acetylene has molecular formula C₂H₂, but the simplest integer ratio of elements is CH.

The molecular mass can be calculated from the chemical formula and is expressed in conventional atomic mass units equal to 1/12th of the mass of a neutral carbon-12 (¹²C isotope) atom. For network solids, the term formula unit is used in stoichiometric calculations.

Molecular geometry

Molecules have fixed equilibrium geometries—bond lengths and angles— about which they continuously oscillate through vibrational and rotational motions. A pure substance is composed of molecules with the same average geometrical structure. The chemical formula and the structure of a molecule are the two important factors that determine its properties, particularly its reactivity. Isomers share a chemical formula but normally have very different properties because of their different structures. Stereoisomers, a particular type of isomers, may have very similar physico-chemical properties and at the same time very different biochemical activities.

Molecular spectroscopy

Molecular spectroscopy deals with the response (spectrum) of molecules interacting with probing signals of known energy (or frequency, according to Planck's formula). Molecules are described by quantum mechanics and have quantized energy levels that can be analyzed by detecting the molecule's interaction with electromagnetic radiation through absorbance or emission of energy.^[6] Spectroscopy does not generally refer to diffraction studies where particles such as neutrons, electrons, or high energy X-rays interact with a regular arrangement of molecules (as in a crystal).

Theoretical aspects

The study of molecules by molecular physics and theoretical chemistry is largely based on quantum mechanics and is essential for the understanding of the chemical bond. The simplest of molecules is the hydrogen molecule-ion, H₂⁺, and the simplest of all the chemical bonds is the one-electron bond. H₂⁺ is composed of two positively-charged protons and one negatively-charged electron bound by photon exchange, which means that the Schrödinger equation for the system can be solved more easily due to the lack of electron–electron repulsion. With the development of fast digital computers, approximate solutions for more complicated molecules became possible and are one of the main aspects of computational chemistry.

When trying to define rigorously whether an arrangement of atoms is "sufficiently stable" to be considered a molecule, IUPAC suggests that it "must correspond to a depression on the potential energy surface that is deep enough to confine at least one vibrational state".^[1] This definition does not depend on the nature of the interaction between the atoms, but only on the strength of the interaction. In fact, it includes weakly-bound species that would not traditionally be considered molecules, such as the helium dimer, He₂, which has one vibrational bound state^[7] and is so loosely bound that it is only likely to be observed at very low temperatures.

Etymology

According to Merriam-Webster and the Online Etymology Dictionary, the word "molecule" derives from the Latin "moles" or small unit of mass.

Molecule (1794) - "extremely minute particle," from Fr. molécule (1678), from Mod.L. molecula, dim. of L. moles "mass, barrier". A vague meaning at first; the vogue for the word (used until late 18th century only in Latin form) can be traced to the philosophy of Descartes.

Most molecules are made up of multiple atoms; for example, a molecule of water is a combination of two hydrogen atoms and one oxygen atom. The term 'molecule' in gases has been used as a synonym for the fundamental particles of the gas, whatever their structure. This definition results in a few types of gases (for example inert elements that do not form compounds, such as neon), which have 'molecules' consisting of only a single atom.^[8]

References

^ ^a ^b IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (1994) "molecule". doi:10.1351/goldbook.M04002
^ Pauling, Linus (1970). General Chemistry. New York: Dover Publications, Inc. ISBN 0-486-65622-5.
Ebbin, Darrell, D. (1990). General Chemistry, 3th Ed. Boston: Houghton Mifflin Co. ISBN 0-395-43302-9.{{cite book}}: CS1 maint: multiple names: authors list (link)
Brown, T.L. (2003). Chemistry – the Central Science, 9th Ed. New Jersey: Prentice Hall. ISBN 0-13-066997-0.
Chang, Raymond (1998). Chemistry, 6th Ed. New York: McGraw Hill. ISBN 0-07-115221-0.
Zumdahl, Steven S. (1997). Chemistry, 4th ed. Boston: Houghton Mifflin. ISBN 0-669-41794-7.
^ Molecule Definition (Frostburg State University)
^ E.g. see [1]
^ [www.wipo.int/pctdb/en/wo.jsp?IA=WO1999030745&DISPLAY=DESC -(WO/1999/030745) DOTA-BIOTIN DERIVATIVES
^ Template:Goldbook title:spectroscopy
^ Anderson JB (2004). "Comment on "An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential" [J. Chem. Phys. 115, 4546 (2001)]". J Chem Phys. 120 (20): 9886–7. doi:10.1063/1.1704638. PMID 15268005. {{cite journal}}: Unknown parameter |month= ignored (help)
^ Chandra, Sulekh. Comprehensive Inorganic Chemistry. New Age Publishers. ISBN 8122415121.

External links

Molecule of the Month - School of Chemistry, University of Bristol

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[iupac-1] IUPAC, Compendium of Chemical Terminology, 2nd ed. (the "Gold Book") (1997). Online corrected version: (1994) "molecule". doi:10.1351/goldbook.M04002

[2] Pauling, Linus (1970). General Chemistry. New York: Dover Publications, Inc. ISBN 0-486-65622-5.
Ebbin, Darrell, D. (1990). General Chemistry, 3th Ed. Boston: Houghton Mifflin Co. ISBN 0-395-43302-9.{{cite book}}: CS1 maint: multiple names: authors list (link)
Brown, T.L. (2003). Chemistry – the Central Science, 9th Ed. New Jersey: Prentice Hall. ISBN 0-13-066997-0.
Chang, Raymond (1998). Chemistry, 6th Ed. New York: McGraw Hill. ISBN 0-07-115221-0.
Zumdahl, Steven S. (1997). Chemistry, 4th ed. Boston: Houghton Mifflin. ISBN 0-669-41794-7.

[3] Molecule Definition (Frostburg State University)

[4] E.g. see [1]

[5] [www.wipo.int/pctdb/en/wo.jsp?IA=WO1999030745&DISPLAY=DESC -(WO/1999/030745) DOTA-BIOTIN DERIVATIVES

[6] Template:Goldbook title:spectroscopy

[7] Anderson JB (2004). "Comment on "An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential" [J. Chem. Phys. 115, 4546 (2001)]". J Chem Phys. 120 (20): 9886–7. doi:10.1063/1.1704638. PMID 15268005. {{cite journal}}: Unknown parameter |month= ignored (help)

[8] Chandra, Sulekh. Comprehensive Inorganic Chemistry. New Age Publishers. ISBN 8122415121.

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