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231225s2017 xx |||||o 00| ||eng c |
| 024 |
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|a 10.1002/jcc.24856
|2 doi
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|a pubmed24n0913.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Díaz, Silvia
|e verfasserin
|4 aut
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| 245 |
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|a ETS-NOCV Decomposition of the Reaction Force
|b The HCN/CNH Isomerization Reaction Assisted by Water
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|c 2017
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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 Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a The partitioning of the reaction force based on the extended-transition-state natural orbital for chemical valence (ETS-NOCV) scheme has been proposed. This approach, together with the analysis of reaction electronic flux (REF), has been applied in a description of the changes in the electronic structure along the IRC pathway for the HCN/CNH isomerization reaction assisted by water. Two complementary ways of partitioning the system into molecular fragments have been considered ("reactant perspective" and "product perspective"). The results show that the ETS-NOCV picture is fully consistent with REF and bond-order changes. In addition, proposed ETS-NOCV decomposition of the reaction force allows for the quantitative assessment of the influence of the observed bond-breaking and bond-formation processes, providing detailed information about the reaction-driving and reaction-retarding force components within the assumed partitioning scheme. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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4 |
|a ETS-NOCV
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| 650 |
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4 |
|a HCN-NCH isomerization
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| 650 |
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4 |
|a energy decomposition analysis
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| 650 |
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|a natural orbitals of chemical valence
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| 650 |
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4 |
|a reaction electronic flux
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| 650 |
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|a reaction force decomposition scheme
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| 700 |
1 |
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|a Brela, Mateusz Z
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Gutiérrez-Oliva, Soledad
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Toro-Labbé, Alejandro
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Michalak, Artur
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 24 vom: 15. Sept., Seite 2076-2087
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:38
|g year:2017
|g number:24
|g day:15
|g month:09
|g pages:2076-2087
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|u http://dx.doi.org/10.1002/jcc.24856
|3 Volltext
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