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

• Grant number: 18/14845-6
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: November 01, 2018
• End date: December 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Fernando Rei Ornellas
• Grantee: João Gabriel Farias Romeu
• Host Institution: Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

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)

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.. Characterizing electronic states in metal-rare gas diatomic dications: The cases of VAr2+and VKr2+. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, v. 309, p. 9-pg., 2023-06-15. (18/14845-6)

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. (18/14845-6, 18/06591-4)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

ROMEU, João Gabriel Farias. Diatomic dications containing transition metals: Electronic structure, spectroscopy, thermochemistry, and reactivity. 2023. Doctoral Thesis - Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ) São Paulo.