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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]

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IJCA 53A(8-9) 992-995_Suppl Data(CH6_2-2400).mp4Movie MS31.81 MBMP4View/Open
IJCA 53A(8-9) 992-995_Suppl Data(CH6_2-900).mp4Movie MS21.74 MBMP4View/Open
IJCA 53A(8-9) 992-995_Suppl Data(CH6_2-300).mp4Movie MS11.82 MBMP4View/Open
IJCA_53A(8-9)992-995_SupplData.pdfSupplementary data21.44 kBAdobe PDFView/Open
IJCA 53A(8-9) 992-995.pdfMain article123.93 kBAdobe PDFView/Open

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