Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.]
The quasi-ring C–H…π interactions have been reported to be responsible for the stability of crystalline materials. The statistical analysis, together with electronic structure calculations in the framework of density functional theory and Moller-Plesset have also provided positive data on the aforem...
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| Format: | Article |
| Language: | en |
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Universiti Teknologi MARA
2021
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| Online Access: | https://ir.uitm.edu.my/id/eprint/51171/1/51171.pdf https://ir.uitm.edu.my/id/eprint/51171/ http://srj.uitm.edu.my/ |
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| _version_ | 1833069392188932096 |
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| author | Ang, Lee Sin Ab Ghani, Zaidi Yaakob, Mohd Hafiz Mohamed Ibrahim, Mohamed Ismail |
| author_facet | Ang, Lee Sin Ab Ghani, Zaidi Yaakob, Mohd Hafiz Mohamed Ibrahim, Mohamed Ismail |
| author_sort | Ang, Lee Sin |
| building | Tun Abdul Razak Library |
| collection | Institutional Repository |
| content_provider | Universiti Teknologi Mara |
| content_source | UiTM Institutional Repository |
| continent | Asia |
| country | Malaysia |
| description | The quasi-ring C–H…π interactions have been reported to be responsible for the stability of crystalline materials. The statistical analysis, together with electronic structure calculations in the framework of density functional theory and Moller-Plesset have also provided positive data on the aforementioned interactions. However, improvements can be had in the theoretical calculations, where the basis set convergence is not explored. This is crucial as the interactions are of weak type, reported to be around 4 – 5 kcal mol–1. In this investigation, the idea is to combine the geometry, potential energy surface, and bonding analysis to provide different insights into the interactions. Our results show that the original configurations of the crystals, even with the substitutions of linear chains, are more favorable than the rotated ones. Further calculations are needed to verify the involvements of the π orbitals of the N, C, Cl, S and the d-orbital of Cu, and the s-orbital of hydrogen atoms. |
| format | Article |
| id | my.uitm.ir-51171 |
| institution | Universiti Teknologi Mara |
| language | en |
| publishDate | 2021 |
| publisher | Universiti Teknologi MARA |
| record_format | eprints |
| spelling | my.uitm.ir-511712021-09-29T03:07:36Z https://ir.uitm.edu.my/id/eprint/51171/ Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] srj Ang, Lee Sin Ab Ghani, Zaidi Yaakob, Mohd Hafiz Mohamed Ibrahim, Mohamed Ismail Descriptive and experimental mechanics Mathematical physics The quasi-ring C–H…π interactions have been reported to be responsible for the stability of crystalline materials. The statistical analysis, together with electronic structure calculations in the framework of density functional theory and Moller-Plesset have also provided positive data on the aforementioned interactions. However, improvements can be had in the theoretical calculations, where the basis set convergence is not explored. This is crucial as the interactions are of weak type, reported to be around 4 – 5 kcal mol–1. In this investigation, the idea is to combine the geometry, potential energy surface, and bonding analysis to provide different insights into the interactions. Our results show that the original configurations of the crystals, even with the substitutions of linear chains, are more favorable than the rotated ones. Further calculations are needed to verify the involvements of the π orbitals of the N, C, Cl, S and the d-orbital of Cu, and the s-orbital of hydrogen atoms. Universiti Teknologi MARA 2021-08 Article PeerReviewed text en https://ir.uitm.edu.my/id/eprint/51171/1/51171.pdf Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.]. (2021) Scientific Research Journal <https://ir.uitm.edu.my/view/publication/Scientific_Research_Journal/>, 18 (2): 10. pp. 119-128. ISSN 2289-649X http://srj.uitm.edu.my/ |
| spellingShingle | Descriptive and experimental mechanics Mathematical physics Ang, Lee Sin Ab Ghani, Zaidi Yaakob, Mohd Hafiz Mohamed Ibrahim, Mohamed Ismail Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] |
| title | Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] |
| title_full | Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] |
| title_fullStr | Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] |
| title_full_unstemmed | Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] |
| title_short | Theoretical investigation of the quasi-ring C–H…π interactions / Lee Sin Ang … [et al.] |
| title_sort | theoretical investigation of the quasi-ring c–h…π interactions / lee sin ang … [et al.] |
| topic | Descriptive and experimental mechanics Mathematical physics |
| url | https://ir.uitm.edu.my/id/eprint/51171/1/51171.pdf https://ir.uitm.edu.my/id/eprint/51171/ http://srj.uitm.edu.my/ |
| url_provider | http://ir.uitm.edu.my/ |