NDLI: Theoretical study on the gas-phase reaction mechanism between rhodium monoxide cation and methane

Content Provider	Springer Nature Link
Author	Yang, Meng Yao Yang, Hua Qing Gao, Chao Qin, Song Hu, Chang Wei
Copyright Year	2011
Abstract	The gas-phase reaction mechanism between rhodium monoxide cation and methane has been investigated on the singlet and triplet state potential energy surfaces at the CCSD(T)/6-311+G(2d,2p), SDD//B3LYP/6-311+G(2d,2p), SDD level. Over the 300–1100 K temperature range, the branching ratios of Rh$^{+}$ + CH$_{3}$OH and RhCH$_{2}$ $^{+}$ + H$_{2}$O are 83.8–52.6% and 16.2–47.4%, respectively, whereas the branching ratio of CH$_{2}$ORh$^{+}$ + H$_{2}$ is so small to be negligible. For the main products (Rh$^{+}$ + CH$_{3}$OH and RhCH$_{2}$ $^{+}$ + H$_{2}$O) formation, the minimum energy reaction pathway involves singlet–triplet spin inversion, and both b-RhCH$_{3}$OH$^{+}$ and H$_{2}$ORhCH$_{2}$ $^{+}$ are the energetically preferred intermediates. Alternatively, in the CH$_{2}$ORh$^{+}$ + H$_{2}$ reaction, both b-RhCH$_{3}$OH$^{+}$ and H$_{2}$RhOCH$_{2}$ $^{+}$ are the energetically favorable intermediates, and the main products are Rh$^{+}$ + CH$_{3}$OH. In the RhCH$_{2}$ $^{+}$ + H$_{2}$O reaction, the main products are Rh$^{+}$ + CH$_{3}$OH with the energetically predominant intermediate b-RhCH$_{3}$OH$^{+}$. In the reaction of Rh$^{+}$ + CH$_{3}$OH, both b-RhCH$_{3}$OH$^{+}$ and H$_{2}$RhOCH$_{2}$ $^{+}$ are the energetically preferable intermediates, and the main products are CH$_{2}$ORh$^{+}$ + H$_{2}$. Besides, toward methane activation, the cation RhO$^{+}$ exhibits higher reaction efficiency than the cation Rh$^{+}$, the neutral RhO, and its first-row congener CoO$^{+}$, and it exhibits lower methanol branching ratio and higher water branching ratio than RhO and CoO$^{+}$.
Starting Page	983
Ending Page	997
Page Count	15
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	22
Issue Number	5
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2011-04-09
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Rhodium monoxide cation Methane Methanol B3LYP CCSD(T) Theoretical and Computational Chemistry Physical Chemistry Computer Applications in Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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