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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23023
|2 doi
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|a pubmed24n0727.xml
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|a (DE-627)NLM218152043
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|a (NLM)22641462
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Antoniotti, Paola
|e verfasserin
|4 aut
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|a Gas-phase reactions of SiH(n)+ (n = 1,2) with NF3
|b a computational investigation on the detailed mechanistic aspects
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|c 2012
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 03.12.2012
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a ErratumIn: J Comput Chem. 2013 Jan 30;34(3):257
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|a Citation Status MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a The mechanism of the gas-phase reactions of SiH(n)(+) (n = 1,2) with NF(3) were investigated by ab initio calculations at the MP2 and CAS-MCSCF level of theory. In the reaction of SiH(+), the kinetically relevant intermediates are the two isomeric forms of fluorine-coordinated intermediate HSi-F-NF(2)(+). These species arise from the exoergic attack of SiH(+) to one of the F atoms of NF(3) and undergo two competitive processes, namely an isomerization and subsequent dissociation into SiF(+) + HNF(2) , and a singlet-triplet crossing so to form the spin-forbidden products HSiF(+) + NF(2). The reaction of SiH(2)(+) with NF(3) involves instead the concomitant formation of the nitrogen-coordinated complex H(2)Si-NF(3)(+) and of the fluorine-coordinated complex H(2)Si-F-NF(2)(+). The latter isomer directly dissociates into NF(2)(+) + H(2)SiF, whereas the former species preferably undergoes the passage through a conical intersection point so to form a H(2) SiF-NF(2)(+) isomer, which eventually dissociates into H(2)SiF(+) and NF(2)
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Silicon Compounds
|2 NLM
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|a Fluorine
|2 NLM
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|a 284SYP0193
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|a Hydrogen
|2 NLM
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|a 7YNJ3PO35Z
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|a Nitrogen
|2 NLM
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|a N762921K75
|2 NLM
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|a Bottizzo, Elena
|e verfasserin
|4 aut
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|a Borocci, Stefano
|e verfasserin
|4 aut
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|a Giordani, Maria
|e verfasserin
|4 aut
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|a Grandinetti, Felice
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 24 vom: 15. Sept., Seite 1918-26
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:33
|g year:2012
|g number:24
|g day:15
|g month:09
|g pages:1918-26
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|u http://dx.doi.org/10.1002/jcc.23023
|3 Volltext
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