Numerical Modeling of Intramolecular Transformations of ortho, meta-Substituted Aromatic Nitroso Oxides
This work is focused on study of ortho, meta-substituted aromatic nitroso oxides. Nitroso oxides have unique properties due to the cis-trans isomerism phenomenon and one- and-a-half N-O bond order in the nitroso oxide fragment. This paper considers the decay reaction of aromatic nitroso oxides. Cons...
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| Veröffentlicht in: | Journal of physics. Conference series 2018-09, Vol.1096 (1), p.12069 |
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| creator | Enikeeva, L Gubaydullin, I Khursan, S |
| description | This work is focused on study of ortho, meta-substituted aromatic nitroso oxides. Nitroso oxides have unique properties due to the cis-trans isomerism phenomenon and one- and-a-half N-O bond order in the nitroso oxide fragment. This paper considers the decay reaction of aromatic nitroso oxides. Considering the complexity of aromatic nitroso oxides, conformational transformations development of a new comprehensive approach using experimental and theoretical tools alongside with mathematical methods and informational technologies is particularly relevant. The main objective of the paper is to develop an algorithm for numerical modeling of aromatic ortho, meta-substituted nitroso oxides decay process. We suggested mathematical models for decay reactions of 2,4-dimethoxyphenyl nitroso oxide and 3-trifluoromethyl-4-methoxyphenyl nitroso oxide. The kinetic modeling allowed us not only to get an agreement between quantum-chemical and experimental data, but also to estimate previously unknown rate constants including the constants for the recombination stages. |
| doi_str_mv | 10.1088/1742-6596/1096/1/012069 |
| format | Article |
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The kinetic modeling allowed us not only to get an agreement between quantum-chemical and experimental data, but also to estimate previously unknown rate constants including the constants for the recombination stages.</description><subject>Algorithms</subject><subject>Constants</subject><subject>Decay</subject><subject>Mathematical analysis</subject><subject>Mathematical models</subject><subject>Oxides</subject><subject>Quantum chemistry</subject><subject>Rate constants</subject><subject>Substitutes</subject><issn>1742-6588</issn><issn>1742-6596</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><sourceid>O3W</sourceid><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><recordid>eNqFkE1PwzAMhiMEEmPwG6jElbJ8NElznCY-Jo3twDhHaZqMTG0zklSCf0-roXHEB9uS39e2HgBuEXxAsCxniBc4Z1SwGYJjmkGEIRNnYHKanJ_6srwEVzHuISRD8AnYrfvWBKdVk7362jSu22XeZssuBdX6xui-USHbBtVF60OrkvNdHBU-pA9_n7Umqfytr2JyqU-mzubBjyqdrV0KPvps8-VqE6_BhVVNNDe_dQrenx63i5d8tXleLuarXBMCRc6FVZyygmCkBEGKGoEpxUIUypCq5AxVlttC1FozWxptDREco0ohigvGMZmCu-PeQ_CfvYlJ7n0fuuGkxJRRDhEp2KDiR5UeXozBWHkIrlXhWyIoR6py5CVHdnKkKpE8Uh2c5Oh0_vC3-j_XD4BUej8</recordid><startdate>20180901</startdate><enddate>20180901</enddate><creator>Enikeeva, L</creator><creator>Gubaydullin, I</creator><creator>Khursan, S</creator><general>IOP Publishing</general><scope>O3W</scope><scope>TSCCA</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>ARAPS</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>H8D</scope><scope>HCIFZ</scope><scope>L7M</scope><scope>P5Z</scope><scope>P62</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope></search><sort><creationdate>20180901</creationdate><title>Numerical Modeling of Intramolecular Transformations of ortho, meta-Substituted Aromatic Nitroso Oxides</title><author>Enikeeva, L ; Gubaydullin, I ; Khursan, S</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3309-79fa7564321a931a5e92552994ae3b8761bf7f49dcc6f8ecfe39721ba15246723</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Algorithms</topic><topic>Constants</topic><topic>Decay</topic><topic>Mathematical analysis</topic><topic>Mathematical models</topic><topic>Oxides</topic><topic>Quantum chemistry</topic><topic>Rate constants</topic><topic>Substitutes</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Enikeeva, L</creatorcontrib><creatorcontrib>Gubaydullin, I</creatorcontrib><creatorcontrib>Khursan, S</creatorcontrib><collection>IOP Publishing Free Content</collection><collection>IOPscience (Open Access)</collection><collection>CrossRef</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>Advanced Technologies & Aerospace Collection</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Aerospace Database</collection><collection>SciTech Premium Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Advanced Technologies & Aerospace Database</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>Publicly Available Content Database</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><jtitle>Journal of physics. 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| subjects | Algorithms Constants Decay Mathematical analysis Mathematical models Oxides Quantum chemistry Rate constants Substitutes |
| title | Numerical Modeling of Intramolecular Transformations of ortho, meta-Substituted Aromatic Nitroso Oxides |
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