ISSN:
0948-5023
Keywords:
Keywords:Acid molecules, Lewis structures, Natural bond orbitals, Octet rule
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The acid molecules H2SO3, H2SO4, and H3PO4 are usually drawn using "Lewis structures" which exhibit the octet extension by 3d-orbitals on sulfur and phosphorus, respectively. Thus, S=O and P=O double bonds are assumed to be formed. The natural d-orbital occupancies on S and P, however, were calculated to be as low as 0.1 e, and therefore, an octet extension can hardly be expected. After the natural bond orbitals (NBO) search procedure was forced to attempt to form different Lewis structures of bonds and lone pairs, we defined the optimal Lewis structure, if a dominant structure exists at all, by the maximum electronic charge in Lewis orbitals. Indeed, sulfur obeys the octet rule in the optimal zwitterionic Lewis structures and does not form S=O double bonds. No dominant resonance structure could be found for H3PO4 where polarized PO π-bond and zwitterionic PO bond structures exhibit similar weights.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/PL00010730
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