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http://nopr.niscpr.res.in/handle/123456789/29252Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Jalife, Said | - |
| dc.contributor.author | Grande-Aztatzi, Rafael | - |
| dc.contributor.author | Morenoa, Diego | - |
| dc.contributor.author | Fernández-Herrera, María A | - |
| dc.contributor.author | Osorio, Edison | - |
| dc.contributor.author | Pan, Sudip | - |
| dc.contributor.author | Schleyer, Paul von Ragué | - |
| dc.contributor.author | Martínez-Guajardo, Gerardo | - |
| dc.contributor.author | Merino, Gabriel | - |
| dc.date.accessioned | 2014-08-08T12:23:34Z | - |
| dc.date.available | 2014-08-08T12:23:34Z | - |
| dc.date.issued | 2014-08-08T12:23:34Z | - |
| dc.identifier.issn | 0975-0975(Online); 0376-4710(Print) | - |
| dc.identifier.uri | http://hdl.handle.net/123456789/29252 | - |
| dc.description | 992-995 | en_US |
| dc.description.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. | en_US |
| dc.language.iso | en_US | en_US |
| dc.rights |  CC Attribution-Noncommercial-No Derivative Works 2.5 India | en_US |
| dc.source | IJC-A Vol.53A(08-09) [August-September 2014] | en_US |
| dc.subject | Theoretical chemistry | en_US |
| dc.subject | Kick heuristic methodology | en_US |
| dc.subject | Born-Oppenheimer molecular dynamics study | en_US |
| dc.subject | Kinetic stability | en_US |
| dc.subject | Adaptive natural density partitioning analysis | en_US |
| dc.title | On the nature of CH62+ | en_US |
| dc.type | Article | en_US |
| 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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