Chemical structure
A chemical structure determination includes a chemists structure determination. Finally, more specialized methspecifying the molecular geometry and, when feasi- ods such as electron microscopy are also applicable in
ble and necessary, the electronic structure of the tar- some cases.
get molecule or other solid. Molecular geometry refers
to the spatial arrangement of atoms in a molecule and
the chemical bonds that hold the atoms together, and 1 See also
can be represented using structural formulae and by
molecular models; complete electronic structure descrip Chemical structure diagram
tions include specifying the occupation of a molecules
molecular orbitals. Structure determination can be ap Pauli exclusion principle
plied to a range of targets from very simple molecules
Crystallographic database
(e.g., diatomic oxygen or nitrogen), to very complex ones
(e.g., such as of protein or DNA).
Theories of chemical structure were rst developed by
August Kekule, Archibald Scott Couper, and Aleksandr
Butlerov, among others, from about 1858. These theories were rst to state that chemical compounds are not a
random cluster of atoms and functional groups, but rather
had a denite order dened by the valency of the atoms
composing the molecule, giving the molecules a three dimensional structure that could be determined or solved.
2 References
3 Further reading
Warren Gallagher, 2006, Lecture 7: Structure Determination by X-ray Crystallography, in
Chem 406: Biophysical Chemistry, self-published
course notes, Eau Claire, WI, USA:University of
Wisconsin-Eau Claire, Department of Chemistry,
see , accessed 2 July 2014.
In determining structures of chemical compounds, one
generally aims to obtain, minimally, the pattern and multiplicity of bonding between all atoms in the molecule;
when possible, one seeks the three dimensional spatial
coordinates of the atoms in the molecule (or other solid).
The methods by which one can elucidate the structure of
a molecule include spectroscopies such as nuclear magnetic resonance (proton and carbon-13 NMR), various
methods of mass spectrometry (to give overall molecular
mass, as well as fragment masses), and x-ray crystallography when applicable. The last technique can produce
three-dimensional models at atomic-scale resolution, as
long as crystals are available. When a molecule has an unpaired electron spin in a functional group of its structure,
ENDOR and electron-spin resonance spectroscopes may
also be performed. Techniques such as absorption spectroscopy and the vibrational spectroscopies, infrared and
Raman, provide, respectively, important supporting information about the numbers and adjacencies of multiple
bonds, and about the types of functional groups (whose
internal bonding gives vibrational signatures); further inferential studies that give insight into the contributing
electronic structure of molecules include cyclic voltammetry and X-ray photoelectron spectroscopy. These latter techniques become all the more important when the
molecules contain metal atoms, and when the crystals required by crystallography or the specic atom types that
are required by NMR are unavailable to exploit in the
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