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Quantum-chemical investigation of tautomerism of hydrophosphoryl compounds (1990)

Babin, Yu. V. ; Mamaev, V. M. ; Ustynyuk, Yu. A. ; [et al.]

Springer

Theoretical and experimental chemistry 25 (1990), S. 450-454

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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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