Searching for just a few words should be enough to get started. If you need to make more complex queries, use the tips below to guide you.
Article type: Research Article
Authors: Lapouge, C.; * | Cornard, J.P.
Affiliations: Laboratoire de Spectrochimie Infrarouge et Raman (LASIR), Université de Lille 1, Villeneuve d'Ascq Cedex, France
Correspondence: [*] Corresponding author. Tel.: +33 320434914; Fax: +33 320436755; E-mail: Christine.lapouge@univ-lille1.fr.
Abstract: In this paper, we illustrate the contribution of the quantum chemical calculations to the simulation of two types of spectra. In a first part, the calculations of theoretical resonance Raman spectra of transient species are presented. The comparison of the theoretical and experimental spectra allows validating the methodology. From calculation results, the molecular structure and the spectra assignment of radicals have been deduced. In a second part, the TD-DFT methodology is applied to the determination of the preferential chelating site involved in the metal fixation by a ligand possessing several complexing functions in competition. We show that the use of UV-visible spectroscopy combined with quantum chemical calculations is well adapted to resolve the molecular structure of a complex. The reaction pathway calculations allow a better understanding of the regioselectivity of the complexation mechanism.
Keywords: Resonance raman intensity, transient species, TD-DFT, metal complexation, reaction pathway
DOI: 10.3233/JCM-2009-0229
Journal: Journal of Computational Methods in Sciences and Engineering, vol. 9, no. 1-2, pp. 33-48, 2009
IOS Press, Inc.
6751 Tepper Drive
Clifton, VA 20124
USA
Tel: +1 703 830 6300
Fax: +1 703 830 2300
sales@iospress.com
For editorial issues, like the status of your submitted paper or proposals, write to editorial@iospress.nl
IOS Press
Nieuwe Hemweg 6B
1013 BG Amsterdam
The Netherlands
Tel: +31 20 688 3355
Fax: +31 20 687 0091
info@iospress.nl
For editorial issues, permissions, book requests, submissions and proceedings, contact the Amsterdam office info@iospress.nl
Inspirees International (China Office)
Ciyunsi Beili 207(CapitaLand), Bld 1, 7-901
100025, Beijing
China
Free service line: 400 661 8717
Fax: +86 10 8446 7947
china@iospress.cn
For editorial issues, like the status of your submitted paper or proposals, write to editorial@iospress.nl
如果您在出版方面需要帮助或有任何建, 件至: editorial@iospress.nl