Quantum chemical studies on tautomeric equilibria in chlorokojic and azidokojic acids

@article{Zborowski2004QuantumCS,
  title={Quantum chemical studies on tautomeric equilibria in chlorokojic and azidokojic acids},
  author={K. Zborowski and A. Koren̆ov{\'a} and M. Uher and L. Proniewicz},
  journal={Journal of Molecular Structure-theochem},
  year={2004},
  volume={683},
  pages={15-22}
}
Abstract Tautomerism of protonated and neutral forms of chlorokojic and azidokojic acids was studied using quantum mechanical calculations. The computations were performed for all possible structures of compounds under investigation. Tautomeric equilibrium constants among the most stable tautomers were then calculated. These values have been determinated by the HF, BLYP and B1LYP methods with the 6-311++G(d,p) basis set. Our calculations clearly show that for neutral molecules, the enolic form… Expand

Figures and Tables from this paper

Spectroscopic Study of some Schiff Bases Derived from Dibenzoylmethane
...
1
2
3
4
...

References

SHOWING 1-10 OF 46 REFERENCES
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
  • Lee, Yang, Parr
  • Physics, Medicine
  • Physical review. B, Condensed matter
  • 1988
...
1
2
3
4
5
...