scholarly journals Coinage Metal–Sulfur Complexes: Stability on Metal(111) Surfaces and in the Gas Phase

2019 ◽  
Author(s):  
Jiyoung Lee ◽  
Theresa L. Windus ◽  
Patricia A. Thiel ◽  
James W. Evans ◽  
Da-Jiang Liu
Keyword(s):  
Gas Phase ◽  
Coinage Metal

Gas-phase propene epoxidation over coinage metal catalysts

2011 ◽  
Vol 38 (1) ◽  
pp. 1-24 ◽  
Author(s):  
Jiahui Huang ◽  
Masatake Haruta
Keyword(s):  
Gas Phase ◽  
Metal Catalysts ◽  
Coinage Metal

Structural Evolution of Gas-Phase Coinage Metal Clusters in Thiolate Self-Assembled Monolayers on Au

2012 ◽  
Vol 116 (42) ◽  
pp. 22602-22607 ◽  
Author(s):  
Leila Costelle ◽  
Minna T. Räisänen ◽  
Jennifer T. Joyce ◽  
Christophe Silien ◽  
Leena-Sisko Johansson ◽  
...  
Keyword(s):  
Gas Phase ◽  
Metal Clusters ◽  
Structural Evolution ◽  
Self Assembled Monolayers ◽  
Coinage Metal ◽  
Assembled Monolayers ◽  
Self Assembled

scholarly journals Computational Studies of Coinage Metal Anion M− + CH3X (X = F, Cl, Br, I) Reactions in Gas Phase

Molecules ◽  
2022 ◽  
Vol 27 (1) ◽  
pp. 307
Author(s):  
Fan Wang ◽  
Xiaoyan Ji ◽  
Fei Ying ◽  
Jiatao Zhang ◽  
Chongyang Zhao ◽  
...  
Keyword(s):  
Transition State ◽  
Gas Phase ◽  
Halogen Bond ◽  
Stationary Points ◽  
Back Side ◽  
Front Side ◽  
Coinage Metal ◽  
D10 Metal ◽  
High Transition ◽  
Sn2 Pathway

We characterized the stationary points along the nucleophilic substitution (SN2), oxidative insertion (OI), halogen abstraction (XA), and proton transfer (PT) product channels of M− + CH3X (M = Cu, Ag, Au; X = F, Cl, Br, I) reactions using the CCSD(T)/aug-cc-pVTZ level of theory. In general, the reaction energies follow the order of PT > XA > SN2 > OI. The OI channel that results in oxidative insertion complex [CH3–M–X]− is most exothermic, and can be formed through a front-side attack of M on the C-X bond via a high transition state OxTS or through a SN2-mediated halogen rearrangement path via a much lower transition state invTS. The order of OxTS > invTS is inverted when changing M− to Pd, a d10 metal, because the symmetry of their HOMO orbital is different. The back-side attack SN2 pathway proceeds via typical Walden-inversion transition state that connects to pre- and post-reaction complexes. For X = Cl/Br/I, the invSN2-TS’s are, in general, submerged. The shape of this M− + CH3X SN2 PES is flatter as compared to that of a main-group base like F− + CH3X, whose PES has a double-well shape. When X = Br/I, a linear halogen-bonded complex [CH3−X∙··M]− can be formed as an intermediate upon the front-side attachment of M on the halogen atom X, and it either dissociates to CH3 + MX− through halogen abstraction or bends the C-X-M angle to continue the back-side SN2 path. Natural bond orbital analysis shows a polar covalent M−X bond is formed within oxidative insertion complex [CH3–M–X]−, whereas a noncovalent M–X halogen-bond interaction exists for the [CH3–X∙··M]− complex. This work explores competing channels of the M− + CH3X reaction in the gas phase and the potential energy surface is useful in understanding the dynamic behavior of the title and analogous reactions.

Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase

2010 ◽  
Vol 132 (39) ◽  
pp. 13789-13798 ◽  
Author(s):  
Alexey Fedorov ◽  
Erik P. A. Couzijn ◽  
Natalia S. Nagornova ◽  
Oleg V. Boyarkin ◽  
Thomas R. Rizzo ◽  
...  
Keyword(s):  
Gas Phase ◽  
Coinage Metal ◽  
Structure And Bonding

Fixed-charge phosphine ligands to explore gas-phase coinage metal-mediated decarboxylation reactions

2013 ◽  
Vol 42 (18) ◽  
pp. 6440 ◽  
Author(s):  
Krista Vikse ◽  
George N. Khairallah ◽  
J. Scott McIndoe ◽  
Richard A. J. O'Hair
Keyword(s):  
Gas Phase ◽  
Phosphine Ligands ◽  
Fixed Charge ◽  
Coinage Metal

Relativistic effects in reactions of the coinage metal dimers in the gas phase

1993 ◽  
Vol 99 (4) ◽  
pp. 2583-2590 ◽  
Author(s):  
Li Lian ◽  
Peter A. Hackett ◽  
David M. Rayner
Keyword(s):  
Gas Phase ◽  
Relativistic Effects ◽  
Coinage Metal
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