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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)30-34
Number of pages5
JournalChemical Physics Letters
Volume677
DOIs
Publication statusPublished - 2017

ASJC Scopus subject areas

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

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