A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach

Omar Alvarado, Ignacio Lizana, Gonzalo Jaña, Iñaki Tuñon, Eduardo Delgado

Resultado de la investigación: Contribución a la publicaciónArticle

Resumen

The reaction pathway leading to R-phenylacetyl carbinol within the quantum chemical cluster approach is addressed by means of density functional theory (DFT) calculations. The study includes calculation of Fukui functions, activation free energies, and potential energy surface scans, both in gas and solution phase. The protonation states of the nitrogen atoms of the pyrimidine moiety are determined. The reaction appears to be slightly exergonic (ΔG0 = −5.6 and −4.0 kcal/mol for gas and solution phase, respectively) following a concerted synchronous mechanism having activation free energy barriers of 16.2 and 13.3 kcal/mol, in gas phase and solution phase, respectively.

Idioma originalEnglish
Páginas (desde - hasta)30-34
Número de páginas5
PublicaciónChemical Physics Letters
Volumen677
Identificadores de objetos digitales
EstadoPublished - 1 jun 2017

Huella dactilar

Gases
Free energy
Density functional theory
Chemical activation
Potential energy surfaces
Protonation
Energy barriers
Nitrogen
Atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Citar esto

Alvarado, Omar; Lizana, Ignacio; Jaña, Gonzalo; Tuñon, Iñaki; Delgado, Eduardo / A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach.

En: Chemical Physics Letters, Vol. 677, 01.06.2017, p. 30-34.

Resultado de la investigación: Contribución a la publicaciónArticle

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A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach. / Alvarado, Omar; Lizana, Ignacio; Jaña, Gonzalo; Tuñon, Iñaki; Delgado, Eduardo.

En: Chemical Physics Letters, Vol. 677, 01.06.2017, p. 30-34.

Resultado de la investigación: Contribución a la publicaciónArticle

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