Molecular spectroscopy of extended conjugation phenanthrolinic coordination compounds and photovoltaic activity preliminary evaluation

• Grant number: 17/06194-2
• Support Opportunities: Regular Research Grants
• Start date: September 01, 2018
• End date: August 31, 2021
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Norberto Sanches Gonçalves
• Grantee: Norberto Sanches Gonçalves
• Host Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil
• Associated researchers: Fabio da Silva Miranda ; Izilda Aparecida Bagatin ; Lucia Kiyomi Noda ; Rômulo Augusto Ando

Abstract

In this project, we intend to investigate the molecular spectroscopy and in particular the resonance Raman spectroscopy of some coordination compounds containing phenanthrolinic ligands for the application in photovoltaic cells. The interest is justified by obtaining information on the electronic structure of these species, prototypes of fundamental molecules of great interest in areas such as photodynamic therapy and photovoltaic energy generation. For this, three extended phenanthroline ligands (phendxm, dpqdtzol and dpqqx) and the respective coordination compounds containing Fe (II), Ru (II) and Zn (II) will be synthesized and characterized. These compounds will be characterized by elemental analysis, vibrational, electronic, 1H and13C NMR and LC-MS spectroscopies and cyclic voltammetry. Then, they will be investigated by resonance Raman spectroscopy to obtain the Raman excitation profiles, which will allow to identify and characterize the chromophoric groups. In parallel, ab initio calculations will be performed to obtain information on vibrational assignment and the electronic structure. It is also intended to compare the information obtained by the Raman excitation profiles with the TD-DFT calculations, which allow predicting not only the positioning and intensity, but also the groups of molecular orbitals involved in the electronic transitions. To the extent that the complexes are synthesized and characterized, they will be applied to solar cells of the DSSC type, in order to evaluate their potential of power generation, and the parameters such as open circuit voltage, short circuit current, durability and resistance to stress. (AU)

Scientific publications

(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)

LUCIA KIYOMI NODA; FABRICIO RONIL SENSATO; NORBERTO SANCHES GONÇALVES. TITANYL SULPHATE, AN INORGANIC POLYMER: STRUCTURAL STUDIES AND VIBRATIONAL ASSIGNMENT. Química Nova, v. 42, n. 9, p. 1112-1115, 2019-12-05. (17/06194-2)

NODA, LUCIA KIYOMI; GONCALVES, NORBERTO SANCHES. Assignment of the electronic transition of phenothiazine radical cation in the visible region- a resonance Raman spectroscopy and theoretical calculation investigation. Journal of Molecular Structure, v. 1191, p. 253-258, SEP 5 2019. (17/06194-2)