Study of elementary reactions present in the decomposition mechanisms of sulfur containing organic materials

• Grant number: 12/11857-7
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: August 01, 2012
• End date: January 31, 2016
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Francisco Bolivar Correto Machado
• Grantee: Daniely Verônica Viana Cardoso
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

The research project consists of studying several elementary reactions present in the decomposition mechanisms of sulfur containing organic materials, such as methanethiol (CH3SH), ethanethiol (C2H5SH) and dimethyl sulfide (CH3SCH3) reacting with oxygen, sulfur and hydrogen atoms. These molecules are potential pollutants originating from natural sources, treatment of sewage, coal combustion processes and oil refinery, among others. Consequently, these molecules and their reactions in the atmospheric environment are part of the global sulfur cycle. It is the aim of this project the understanding of physical chemistry properties and the chemical bond changing related to the reactants, products and possible transition states of elementary reactions involving sulfur containing compounds. It is also objective of this research project to seek a methodology that could achieve chemical accuracy at low computational cost, in order to describe reactions where sulfur atoms are present, and thus provide both thermochemical and kinetics accurate data of these reactions. In this sense it is objective of this research project the use of molecular quantum chemistry methods, as well as the variational transition state theory (VTST) for the study of the reactional systems proposed. (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)

PINHEIRO, JR., MAX; CARDOSO, DANIELY V. V.; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory. Molecular Physics, v. 117, n. 9-12, SI, p. 1519-1531, JUN 18 2019. (12/11857-7, 17/50157-4, 17/07707-3)

CARDOSO, DANIELY V. V.; CUNHA, LEONARDO A.; SPADA, RENE F. K.; PETTY, COREY A.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C.. Thermochemical and Kinetics of CH3SH + H Reactions: The Sensitivity of Coupling the Low and High-Level Methodologies. Journal of Physical Chemistry A, v. 121, n. 2, p. 419-428, JAN 19 2017. (14/14470-1, 14/25734-0, 14/24155-6, 12/11857-7)

PINHEIRO, MAX, JR.; CARDOSO, DANIELY V. V.; AQUINO, ADELIA J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. The characterization of electronic defect states of single and double carbon vacancies in graphene sheets using molecular density functional theory. Molecular Physics, v. 117, n. 9-12, p. 13-pg., 2019-06-18. (17/50157-4, 12/11857-7, 17/07707-3)