Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach
A few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers. Deeper insights into the conformational analysis of monomers and dimers of alkenes and the relation with boiling point are done in this work. In lo...
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Wiley
2019-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2019/2365915 |
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| author | Caio L. Firme |
| author_facet | Caio L. Firme |
| author_sort | Caio L. Firme |
| collection | DOAJ |
| description | A few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers. Deeper insights into the conformational analysis of monomers and dimers of alkenes and the relation with boiling point are done in this work. In low-lying cis-butene, there is no repulsive interaction between methyl groups but there is an attractive hydrogen-hydrogen bonding. In monomers of 1-alkenes, the most stable conformer has bent-inward geometry which favors the π bond interaction with methyl/methylene hydrogen/carbon atoms. Conversely, each alkene’s molecule in the corresponding most stable alkene’s dimer has a straight, zig-zag geometry. Two straight, zig-zag alkene’s molecules in the corresponding most stable dimer have only one type of intermolecular interaction (hydrogen-hydrogen bonding). As a consequence, very good linear relationships between a physical property (such as boiling point) and theoretical parameters are obtained. |
| format | Article |
| id | doaj-art-90129cd4bc9c48369eafe11ca4ac57fa |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
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| series | Journal of Chemistry |
| spelling | doaj-art-90129cd4bc9c48369eafe11ca4ac57fa2025-02-03T01:30:32ZengWileyJournal of Chemistry2090-90632090-90712019-01-01201910.1155/2019/23659152365915Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT ApproachCaio L. Firme0Instituto de Química, Universidade Federal do Rio Grande do Norte, Campus Lagoa Nova, CEP 59078-970 Natal, Rio Grande do Norte, BrazilA few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers. Deeper insights into the conformational analysis of monomers and dimers of alkenes and the relation with boiling point are done in this work. In low-lying cis-butene, there is no repulsive interaction between methyl groups but there is an attractive hydrogen-hydrogen bonding. In monomers of 1-alkenes, the most stable conformer has bent-inward geometry which favors the π bond interaction with methyl/methylene hydrogen/carbon atoms. Conversely, each alkene’s molecule in the corresponding most stable alkene’s dimer has a straight, zig-zag geometry. Two straight, zig-zag alkene’s molecules in the corresponding most stable dimer have only one type of intermolecular interaction (hydrogen-hydrogen bonding). As a consequence, very good linear relationships between a physical property (such as boiling point) and theoretical parameters are obtained.http://dx.doi.org/10.1155/2019/2365915 |
| spellingShingle | Caio L. Firme Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach Journal of Chemistry |
| title | Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach |
| title_full | Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach |
| title_fullStr | Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach |
| title_full_unstemmed | Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach |
| title_short | Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach |
| title_sort | deeper insights into conformational analysis of cis butene and 1 alkenes as monomers and dimers qtaim nci and dft approach |
| url | http://dx.doi.org/10.1155/2019/2365915 |
| work_keys_str_mv | AT caiolfirme deeperinsightsintoconformationalanalysisofcisbuteneand1alkenesasmonomersanddimersqtaimncianddftapproach |