{"id":{"repo_id":"etsu","oai_identifier":"oai:dc.etsu.edu:etd-1098"},"canonical_url":"https://search.dev.ndltd.org/etd/etsu/oai:dc.etsu.edu:etd-1098","repository":{"repo_id":"etsu","name":"East Tennessee State University","base_url":"https://dc.etsu.edu/do/oai/"},"display":{"title":"Theoretical Study on the Mechanism of Removing Nitrogen Oxides using Isocyanic Acid.","abstract":"<p>The mechanism of RAPRENO<sub>x</sub> reactions - RAPid REduction of Nitrogen Oxides using Isocyanic acid - proposed by Robert A. Perry<sup>1</sup> 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 software<sup>2</sup>. 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 98<sup>3</sup> 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 RAPRENO<sub>x</sub> process.</p>","abstract_html":"&lt;p&gt;The mechanism of RAPRENO&lt;sub&gt;x&lt;/sub&gt; reactions - RAPid REduction of Nitrogen Oxides using Isocyanic acid - proposed by Robert A. Perry&lt;sup&gt;1&lt;/sup&gt; 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 software&lt;sup&gt;2&lt;/sup&gt;. 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 98&lt;sup&gt;3&lt;/sup&gt; 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 RAPRENO&lt;sub&gt;x&lt;/sub&gt; process.&lt;/p&gt;","abstract_has_math":false,"creators":["Nowroozi-Isfahani, Taraneh"],"institution":null,"degree_name":"MS (Master of Science)","degree_level":"Thesis - unrestricted","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2001,"date_issued":"2001-08-01T07:00:00Z","date_published":"2001-08-01T07:00:00Z","updated_at":"2026-07-24T02:18:50Z","subjects":["chemistry","nitrogen oxides","Density Functional Theory","reaction mechanism analysis","Ab initio calculation","Physical Sciences and Mathematics"],"languages":[],"rights":["Copyright by the authors."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://dc.etsu.edu/etd/48","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Nowroozi-Isfahani, Taraneh"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.available","label":"Dc Date Available","values":["1990-01-01T08:00:00Z"]},{"key":"dc:date.issued","label":"Date","values":["2001-08-01T07:00:00Z"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis - unrestricted"]},{"key":"thesis:degree_name","label":"Degree Name","values":["MS (Master of Science)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemistry","nitrogen oxides","Density Functional Theory","reaction mechanism analysis","Ab initio calculation","Physical Sciences and Mathematics"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:rights","label":"Dc Rights","values":["Copyright by the authors."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://dc.etsu.edu/context/etd/article/1098/viewcontent/nowroozi0621.pdf","https://dc.etsu.edu/etd/48"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["<p>The mechanism of RAPRENO<sub>x</sub> reactions - RAPid REduction of Nitrogen Oxides using Isocyanic acid - proposed by Robert A. Perry<sup>1</sup> 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 software<sup>2</sup>. 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 98<sup>3</sup> 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 RAPRENO<sub>x</sub> process.</p>"]},{"key":"dc:title","label":"Title","values":["Theoretical Study on the Mechanism of Removing Nitrogen Oxides using Isocyanic Acid."]}]}],"canonical_facts":{"dc:creator":["Nowroozi-Isfahani, Taraneh"],"dc:date.available":["1990-01-01T08:00:00Z"],"dc:date.issued":["2001-08-01T07:00:00Z"],"dc:description.abstract":["<p>The mechanism of RAPRENO<sub>x</sub> reactions - RAPid REduction of Nitrogen Oxides using Isocyanic acid - proposed by Robert A. Perry<sup>1</sup> 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 software<sup>2</sup>. 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 98<sup>3</sup> 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 RAPRENO<sub>x</sub> process.</p>"],"dc:identifier":["https://dc.etsu.edu/context/etd/article/1098/viewcontent/nowroozi0621.pdf","https://dc.etsu.edu/etd/48"],"dc:rights":["Copyright by the authors."],"dc:subject":["chemistry","nitrogen oxides","Density Functional Theory","reaction mechanism analysis","Ab initio calculation","Physical Sciences and Mathematics"],"dc:title":["Theoretical Study on the Mechanism of Removing Nitrogen Oxides using Isocyanic Acid."],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis - unrestricted"],"thesis:degree_name":["MS (Master of Science)"]},"updated_at":"2026-07-24T02:18:50Z"}