Degree Name

MS (Master of Science)

Program

Chemistry

Date of Award

8-2001

Committee Chair or Co-Chairs

Thomas T.S.Huang

Committee Members

Hamid S. Kasmai, Jeffrey G. Wardeska

Abstract

The mechanism of RAPRENOx reactions - RAPid REduction of Nitrogen Oxides using Isocyanic acid - proposed by Robert A. Perry1 in an attempt to help control the emission of nitrogen oxides pollutant into the atmosphere, has been re-investigated theoretically. The study of reaction mechanisms was carried out using Chemist software2. All mathematically possible elementary steps have been evaluated and the chemically reasonable ones have been considered to propose new sets of reaction mechanisms. Density Functional Theory (B3LYP/6-31 G**) calculations using Gaussian 983 were made in order to study the relative energies of all species and to predict the energy barrier of each elementary step. As a consequence of our study, there are two more sets of reaction mechanisms (in addition to Perry’s mechanism), that could be possible for the propagation step of RAPRENOx process.

Document Type

Thesis - Open Access

Copyright

Copyright by the authors.

Included in

Chemistry Commons

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