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Diatomic dications containing transition metals: electronic structure, spectroscopy, thermochemistry, and reactivity

Grant number: 18/14845-6
Support type:Scholarships in Brazil - Doctorate (Direct)
Effective date (Start): November 01, 2018
Effective date (End): June 30, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Fernando Rei Ornellas
Grantee:João Gabriel Farias Romeu
Home Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil


This project is focused on a detailed theoretical study of the electronic states, spectroscopic parameters, thermodynamic stability and reactivity of the species of the type MX2+, being M a transition metal element and X an element of the second/third period of the periodic table. Necessarily, the study of the neutral species and its respective cation is implicit in this investigation. This proposal continues and extends the scientific initiation project of the requester about the difficult theoretical characterization of the electronic states and transitions of the scandium monosulfide, ScS. Initially, we should explore their positives and dipositives ions and, next, study other species of which PI2 (M) < PI1(X), being M = Ti, V and X = N, F, Ne, Ar, etc., as well as investigate the role of these cations/dications in reactions involving different types of chemical species. (AU)

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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)
ROMEU, JOAO GABRIEL FARIAS; ORNELLAS, FERNANDO R. Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+. Chemical Physics Letters, v. 754, SEP 2020. Web of Science Citations: 0.

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