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Chemical structure
 
 
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A Chemical structure includes molecular geometry
Molecular geometry

Molecular geometry or molecular structure is the three-dimensional arrangement of the atoms that constitute a molecule. It determines several properties of a substance including its Reactivity , Chemical polarity, Phase , color, magnetism, and biological activity....
, electronic structure and crystal structure
Crystal structure

In mineralogy and crystallography, a crystal structure is a unique arrangement of atoms in a crystal. A crystal structure is composed of a motif, a set of atoms arranged in a particular way, and a lattice....
 of a chemical compound
Chemical compound

A chemical compound is a Chemical substance consisting of two or more different chemical element Chemical bond together in a fixed mass ratio that can be split into simpler substances....
. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together. Molecular geometry can range from the very simple, such as diatomic oxygen or nitrogen molecules, to the very complex, such as protein
Protein

Proteins are organic compounds made of amino acids arranged in a linear chain and joined together by peptide bonds between the carboxyl and amino groups of adjacent amino acid Residue ....
 or DNA
DNA

Deoxyribonucleic acid is a nucleic acid that contains the genetics instructions used in the development and functioning of all known living organisms and some viruses....
 molecules. Molecular geometry can be roughly represented using a structural formula
Structural formula

The structural formula of a chemical compound is a graphical representation of the molecular structure showing how the atoms are arranged. The chemical bonding within the molecule is also shown, either explicitly or implicitly....
.






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A Chemical structure includes molecular geometry
Molecular geometry

Molecular geometry or molecular structure is the three-dimensional arrangement of the atoms that constitute a molecule. It determines several properties of a substance including its Reactivity , Chemical polarity, Phase , color, magnetism, and biological activity....
, electronic structure and crystal structure
Crystal structure

In mineralogy and crystallography, a crystal structure is a unique arrangement of atoms in a crystal. A crystal structure is composed of a motif, a set of atoms arranged in a particular way, and a lattice....
 of a chemical compound
Chemical compound

A chemical compound is a Chemical substance consisting of two or more different chemical element Chemical bond together in a fixed mass ratio that can be split into simpler substances....
. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together. Molecular geometry can range from the very simple, such as diatomic oxygen or nitrogen molecules, to the very complex, such as protein
Protein

Proteins are organic compounds made of amino acids arranged in a linear chain and joined together by peptide bonds between the carboxyl and amino groups of adjacent amino acid Residue ....
 or DNA
DNA

Deoxyribonucleic acid is a nucleic acid that contains the genetics instructions used in the development and functioning of all known living organisms and some viruses....
 molecules. Molecular geometry can be roughly represented using a structural formula
Structural formula

The structural formula of a chemical compound is a graphical representation of the molecular structure showing how the atoms are arranged. The chemical bonding within the molecule is also shown, either explicitly or implicitly....
. Electronic structure describes the occupation of a compound's molecular orbitals.

Structure determination

Structural determination in chemistry is the process of determining the chemical structure of chemical compounds. Practically, the end result of such process is the obtainment of the coordinates of the atom
Atom

|-! bgcolor=gray | Properties|-||}The atom is a basic unit of matter consisting of a dense, central atomic nucleus surrounded by a electron cloud of electric charge electrons....
s in a molecule
Molecule

In chemistry, a molecule is defined as a sufficiently stable, electric charge neutral group of at least two atoms in a definite arrangement held together by very strong chemical bonds....
.

The methods by which one can determine or redetermine the structure of a molecule is by various methods of spectroscopy
Spectroscopy

Spectroscopy was originally the study of the interaction between radiation and matter as a function of wavelength . In fact, historically, spectroscopy referred to the use of visible light dispersed according to its wavelength, e.g....
, such as nuclear magnetic resonance
Nuclear magnetic resonance

Nuclear magnetic resonance is the name given to a physical resonance phenomenon involving the observation of specific quantum mechanics magnetism properties of an atomic atomic nucleus in the presence of an applied, external magnetic field....
 (NMR), infrared spectroscopy
Infrared spectroscopy

Infrared spectroscopy is the subset of spectroscopy that deals with the infrared region of the electromagnetic spectrum. It covers a range of techniques, the most common being a form of absorption spectroscopy....
 and Raman spectroscopy
Raman spectroscopy

Raman spectroscopy is a Spectroscopy technique used in condensed matter physics and chemistry to study vibrational, rotational, and other low-frequency modes in a system....
, electron microscopy, and X-ray crystallography
X-ray crystallography

X-ray crystallography is a method of determining the arrangement of atoms within a crystal, in which a beam of X-rays strikes a crystal and scatters into many different directions....
 (X-ray diffraction). The last technique can produce 3D models at atomic resolution, as long as crystal
Crystal

A crystal or crystalline solid is a solid material whose constituent atoms, molecules, or ions are arranged in an orderly repeating pattern extending in all three spatial dimensions....
s are available (the reason is that x-ray diffraction needs numerous copies of the molecule being studied that must also be arranged in an organised way).

The following are common methods for determining chemical structure:
  • X-ray diffraction
  • Proton NMR
    Proton NMR

    Proton NMR is the application of nuclear magnetic resonance in NMR spectroscopy with respect to hydrogen-1 Atomic nucleus within the molecules of a substance, in order to determine the structure of its molecules....
  • Carbon NMR
    Carbon-13 NMR

    Carbon-13 NMR is the application of NMR spectroscopy with respect to carbon. It is analogous to proton NMR and allows the identification of carbon atoms in an organic molecule just as proton NMR identifies hydrogen atoms....
  • Mass spectrometry
    Mass spectrometry

    Mass spectrometry is an analytical technique for the determination of the elemental composition of a sample or molecule. It is also used for elucidating the chemical structures of molecules, such as peptides and other chemical compounds....
  • Infrared Spectroscopy
    Infrared spectroscopy

    Infrared spectroscopy is the subset of spectroscopy that deals with the infrared region of the electromagnetic spectrum. It covers a range of techniques, the most common being a form of absorption spectroscopy....


The following are common methods for determining electronic structure:
  • Electron-spin resonance
  • Cyclic voltammetry
    Cyclic voltammetry

    Cyclic voltammetry or CV is a type of voltammetry electrochemistry measurement. In a cyclic voltammetry experiment the working electrode potential is ramped linearly versus time like linear sweep voltammetry....
  • Electron Absorption Spectroscopy
  • X-ray photoelectron spectroscopy
    X-ray photoelectron spectroscopy

    X-ray photoelectron spectroscopy is a quantitative spectroscopic technique that measures the elemental composition, empirical formula, chemical state and electronic state of the elements that exist within a material....


See also

  • Chemical conformation
  • Pauli exclusion principle
    Pauli exclusion principle

    The Pauli exclusion principle is a quantum mechanics principle formulated by Wolfgang Pauli in 1925. It states that no two identical particles fermions may occupy the same quantum state simultaneously....
  • Lipinski's Rule of Five
    Lipinski's Rule of Five

    Lipinski's Rule of Five is a rule of thumb to evaluate druglikeness, or determine if a chemical compound with a certain pharmacology or biological activity has properties that would make it a likely oral activity drug in humans....
    , describing molecular properties of drugs
  • QSAR, quantitative structure-affinity relationship
  • Chemical property
    Chemical property

    A chemical property is any of a material's properties that becomes evident during a chemical reaction; that is, any quality that can be established only by changing a substance's Chemical substance....
  • Molecular property
    Molecular property

    Molecular properties include the chemical property, physical property, and chemical structure of molecules, including drugs. Molecular properties typically do not include pharmacology or biological activity properties of a chemical compound....
  • Physical property
    Physical property

    A physical property is any aspect of an object or substance that can be measurement or perception without changing its Identity . Physical properties can be Intensive and extensive properties....
  • Structure determination
  • Crystallographic database
    Crystallographic database

    A crystallographic database is a database specifically designed to store information about crystals and crystal structures. Crystals are solids having, in all three dimensions of space, a regularly repeating arrangement of atoms, ions, or molecules....


External links

  • on structure determination (X-ray crystallography)