ISSN:
1573-935X
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The tautomerization energies for the reaction R2P(O)H ⇄ R2P-OH, where R= OH, OCH3, OC2H5, CH3, and CF3, have been calculated by the CNDO/2 method with optimization of the exponents of the Slater 3d AO's according to the criterion of a minimum total energy for the molecule. The results are in qualitative agreement with the experimental data. The MNDO and CNDO/2 calculations with the use of a standard sp basis predict greater stability for the structures with a three-coordinate phosphorus atom, in contradiction to experiment.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00530441
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