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Theoretical and experimental studies on the chemiexcitation efficiency of cyclic peroxide decomposition

Grant number: 15/02314-8
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): July 01, 2015
Effective date (End): June 30, 2017
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Cooperation agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
Principal researcher:Joséf Wilhelm Baader
Grantee:Pooria Farahani
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil


The general aim of this project is a mechanistic study of organic chemiluminescence reactions, currently utilised in a wide variety of analytical applications, using a combination of experimental and theoretical approaches. The candidate has a very good knowledge of the theoretical methodology obtained during his PhD studies at the Theoretical Chemistry Programme of Ångström Laboratory, Uppsala University, Uppsala, Sweden and he will be involved also in experimental studies on several chemiluminescence systems investigated by the Organic Chemiluminescence Laboratory at the IQUSP. Applying the theoretical strategies using the multiconfigurational CASSCF/CASPT2 approach, the mechanisms of several chemiluminescence transformation (unimolecular 1,2-dioxetane decomposition, catalyzed peroxide decomposition, induced phenoxyl-substituted 1,2-dioxetane decomposition and peroxyoxalate reaction) will be studied, with the objective to elucidate the factors necessary for efficient electronically excited state formation. The results of these theoretical calculations will be compared to the experimental data on these chemiluminescence systems available in the São Paulo research group. Additionally, the candidate will have the opportunity to apply the experimental methodology of mechanistic chemiluminescence research, dominated by the São Paulo research group, to the study of chemiluminescence systems, selected on the basis of the theoretical studies. (AU)

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Scientific publications (6)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
PUSCH, STEFAN; TROESTER, ANDREAS; LEFRANCOIS, DANIEL; FARAHANI, POORIA; DREUW, ANDREAS; BACH, THORSTEN; OPATZ, TILL. Mechanism and cis/trans Selectivity of Vinylogous Nazarov-type [6 pi] Photocyclizationst. Journal of Organic Chemistry, v. 83, n. 2, p. 964-972, JAN 19 2018. Web of Science Citations: 3.
BASTOS, ERICK LEITE; FARAHANI, POORIA; BECHARA, ETELVINO J. H.; BAADER, WILHELM JOSEF. Four-membered cyclic peroxides: Carriers of chemical energy. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, v. 30, n. 9, SI SEP 2017. Web of Science Citations: 11.
VACHER, MORGANE; FARAHANI, POORIA; VALENTINI, ALESSIO; FRUTOS, LUIS MANUEL; KARLSSON, HANS O.; GALVAN, IGNACIO FDEZ.; LINDH, ROLAND. How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?. Journal of Physical Chemistry Letters, v. 8, n. 16, p. 3790-3794, AUG 17 2017. Web of Science Citations: 7.
FARAHANI, POORIA; BAADER, WILHELM J. Unimolecular Decomposition Mechanism of 1,2-Dioxetanedione: Concerted or Biradical? That is the Question!. Journal of Physical Chemistry A, v. 121, n. 6, p. 1189-1194, FEB 16 2017. Web of Science Citations: 5.
FARAHANI, POORIA; OLIVEIRA, MARCELO A.; GALVAN, IGNACIO FDEZ; BAADER, WILHELM J. A combined theoretical and experimental study on the mechanism of spiro-adamantyl-1,2-dioxetanone decomposition. RSC ADVANCES, v. 7, n. 28, p. 17462-17472, 2017. Web of Science Citations: 4.
ZENDEHDEL, MAHMOUD; NIA, NARGES YAGHOOBI; NASR-ESFAHANI, MOJTABA; FARAHANI, POORIA; KARBASCHI, MOHAMAD REZA. A combined computational and experimental study on the hydrogen bonding with chloride ion in a crab-claw like site of a new chromium Schiff base complex. Inorganica Chimica Acta, v. 447, p. 150-161, JUN 1 2016. Web of Science Citations: 0.

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