On the Contribution of Intramolecular Kinetics Properties of an Important Rotamer of Vinylpyranoanthocyanin-Phenol Pigment (Portisin)

• Type: Article in International Scientific Journal
• Date: 2011

Authors

Alexandre R F Carvalho (Author) Other; Joana Oliveira (Author) FCUP; Victor de Freitas (Author) FCUP; Nuno Mateus (Author) FCUP; Andre Melo (Author) FCUP

Journal

Title: International Journal of Quantum Chemistry

Vol. 111

Pages: 1355-1360

ISSN: 0020-7608

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 1 Citation

Scopus - 1 Citation

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-002-RAC

DOI: 10.1002/qua.22570

Abstract (EN): The kinetics of an important rotamerization occurring in vinylpyranoanthocyanin-phenol pigment (Portisin) was analyzed according to the transition state (TS) formalism. The relevant stationary states, the TS and the equivalent minima, were fully characterized. This included the optimization of the respective geometries and the analytical calculation of all vibrational frequencies. The reaction coordinate was identified, as associated with a single imaginary frequency in TS, and an appropriate intrinsic coordinate analysis (IRC) ensured that this state was connected with the correspondent equivalent minima. For the minimum, the harmonic and one-dimensional hindered rotor models were used to describe the reaction coordinate. The activation thermodynamics properties were then evaluated. The results obtained were interpreted according to the theoretical models assumed. The results are important for a prompt result for this group of portisins. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1355-1360, 2011

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6