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Formal charge (Read 1680 times)
Gerrit-Jan Linker
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Formal charge
04.06.10 at 08:46:30
 
Formal charge
 
A formal charge (FC) is the charge assigned to an atom in a molecule, assuming that electrons in a chemical bond are shared equally between atoms, regardless of relative electronegativity.
 
    FC = V - N - B/2
 
Where,
V is the number of valence electrons of the atom in isolation (atom in ground state);  
N is the number of non-bonding electrons on this atom in the molecule;  
B is the total number of electrons shared in covalent bonds with other atoms in the molecule.
 
See also:
Mulliken population analysis
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1217504700
Hirsfeld charges
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1244543252
Voronoi charge
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1244402119
Multipole derived charges
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1244544139
Loprop method
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1217510095
 
source:
http://en.wikipedia.org/wiki/Formal_charge
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Gerrit-Jan Linker
Linker IT Software
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