Study of the thermochemical and kinetics properties of the N2Hx (x = 1- 4)reactions with the nitrogen atom and the NH radical

• Grant number: 11/11303-9
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: November 01, 2011
• End date: March 31, 2015
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Francisco Bolivar Correto Machado
• Grantee: Rene Felipe Keidel Spada
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

This project consists essentially in studying several elementary reactions involving N2Hx (x = 1 - 4) species reacting with the nitrogen atom and NH radical. These reactions are present in all decomposition mechanisms of the hydrazine molecule (N2H4). The main goal is to characterize thermochemical and kinetics properties, which can be useful in the studies of reaction mechanisms, as well as to understand the physical-chemical properties and the aspects involving the chemical bonding of the reactants, products and transition states. It is also objective of this proposal to find out a proper methodology, with adequate accuracy and low computational cost to be applied in reactions where N-H bond are present. Therefore, in this research project the molecular quantum chemistry methods and variation transition state theory (VTST) will be used to study chemical reactions. (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)

SPADA, RENE F. K.; FERRAO, LUIZ F. A.; ROCHA, ROBERTA J.; IHA, KOSHUN; ROCCO, JOSE A. F. F.; ROBERTO-NETO, ORLANDO; LISCHKA, HANS; MACHADO, FRANCISCO B. C.. Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom. Journal of Physical Chemistry A, v. 119, n. 9, p. 1628-1635, MAR 5 2015. (13/02972-0, 11/11303-9)