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http://nopr.niscpr.res.in/handle/123456789/29252| Title: | On the nature of CH62+ |
| Authors: | Jalife, Said Grande-Aztatzi, Rafael Morenoa, Diego Fernández-Herrera, María A Osorio, Edison Pan, Sudip Schleyer, Paul von Ragué Martínez-Guajardo, Gerardo Merino, Gabriel |
| Keywords: | Theoretical chemistry;Kick heuristic methodology;Born-Oppenheimer molecular dynamics study;Kinetic stability;Adaptive natural density partitioning analysis |
| Issue Date: | 8-Aug-2014 |
| Abstract: | The meta-stability of the hexacoordinate CH62+ dication in the gas phase is confirmed by a detailed computational exploration of its potential energy surface, using a modified “Kick” heuristic methodology and by Born-Oppenheimer Molecular-Dynamics simulations to assess its kinetic persistence. The transition states for deprotonation, decomposition into CH3+ and H3+, hydrogen scrambling, and H-H rotation are found. In addition, a nearly perfect correlation between the protonation affinities and their coordination number is obtained. |
| Page(s): | 992-995 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.53A(08-09) [August-September 2014] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 53A(8-9) 992-995_Suppl Data(CH6_2-2400).mp4 | Movie MS3 | 1.81 MB | MP4 | View/Open |
| IJCA 53A(8-9) 992-995_Suppl Data(CH6_2-900).mp4 | Movie MS2 | 1.74 MB | MP4 | View/Open |
| IJCA 53A(8-9) 992-995_Suppl Data(CH6_2-300).mp4 | Movie MS1 | 1.82 MB | MP4 | View/Open |
| IJCA_53A(8-9)992-995_SupplData.pdf | Supplementary data | 21.44 kB | Adobe PDF | View/Open |
| IJCA 53A(8-9) 992-995.pdf | Main article | 123.93 kB | Adobe PDF | View/Open |
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