Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6)
The structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH3FBN3)n (n = 1–6) are systematically investigated using density functional theory (DFT) method. Results show that clusters (CH3FBN3)n (n = 2–6) form a cyclic structure with a B atom...
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| Format: | Article |
| Language: | English |
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Wiley
2020-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2020/4106562 |
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| author | Deng-Xue Ma Yao-Yao Wei Yun-Zhi Li Guo-Kui Liu Qi-Ying Xia |
| author_facet | Deng-Xue Ma Yao-Yao Wei Yun-Zhi Li Guo-Kui Liu Qi-Ying Xia |
| author_sort | Deng-Xue Ma |
| collection | DOAJ |
| description | The structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH3FBN3)n (n = 1–6) are systematically investigated using density functional theory (DFT) method. Results show that clusters (CH3FBN3)n (n = 2–6) form a cyclic structure with a B atom and a Nα atom binding together. Five main characteristic regions are observed and assigned for the calculated IR spectra. The size-dependent second-order energy difference shows that clusters (CH3FBN3)3 and (CH3FBN3)5 have relatively higher stability and enhanced chemical inertness compared with the neighboring clusters. These two clusters may serve as the cluster-assembled materials. The variations of thermodynamic properties with temperature T or cluster size n are analyzed, respectively. Based on enthalpies in the range of 200–800 K, the formations of the most stable clusters (CH3FBN3)n (n = 2–6) from monomer are thermodynamically favorable. These data are helpful to design and synthesize other asymmetric boron azides. |
| format | Article |
| id | doaj-art-2f273da0a8ef4ac6a8398321e3f9bdae |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2020-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-2f273da0a8ef4ac6a8398321e3f9bdae2025-08-20T03:55:16ZengWileyJournal of Chemistry2090-90632090-90712020-01-01202010.1155/2020/41065624106562Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6)Deng-Xue Ma0Yao-Yao Wei1Yun-Zhi Li2Guo-Kui Liu3Qi-Ying Xia4School of Materials Science and Engineering, Linyi University, Linyi 276005, ChinaSchool of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, ChinaSchool of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, ChinaSchool of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, ChinaSchool of Chemistry and Chemical Engineering, Linyi University, Linyi 276005, ChinaThe structural, relative stability, electronic, IR vibrational, and thermodynamic properties of asymmetric clusters (CH3FBN3)n (n = 1–6) are systematically investigated using density functional theory (DFT) method. Results show that clusters (CH3FBN3)n (n = 2–6) form a cyclic structure with a B atom and a Nα atom binding together. Five main characteristic regions are observed and assigned for the calculated IR spectra. The size-dependent second-order energy difference shows that clusters (CH3FBN3)3 and (CH3FBN3)5 have relatively higher stability and enhanced chemical inertness compared with the neighboring clusters. These two clusters may serve as the cluster-assembled materials. The variations of thermodynamic properties with temperature T or cluster size n are analyzed, respectively. Based on enthalpies in the range of 200–800 K, the formations of the most stable clusters (CH3FBN3)n (n = 2–6) from monomer are thermodynamically favorable. These data are helpful to design and synthesize other asymmetric boron azides.http://dx.doi.org/10.1155/2020/4106562 |
| spellingShingle | Deng-Xue Ma Yao-Yao Wei Yun-Zhi Li Guo-Kui Liu Qi-Ying Xia Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6) Journal of Chemistry |
| title | Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6) |
| title_full | Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6) |
| title_fullStr | Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6) |
| title_full_unstemmed | Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6) |
| title_short | Theoretical Investigation on Structure-Property Relationship of Asymmetric Clusters (CH3FBN3)n (n = 1– 6) |
| title_sort | theoretical investigation on structure property relationship of asymmetric clusters ch3fbn3 n n 1 6 |
| url | http://dx.doi.org/10.1155/2020/4106562 |
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