Chemical Activation of Water Molecule by Collision with Spin–Orbit-State-Selected Vanadium Cation: Quantum-Electronic-State Control of Chemical Reactivity

2020 ◽  
Vol 124 (43) ◽  
pp. 8884-8896
Author(s):  
Yuntao Xu ◽  
Yih-Chung Chang ◽  
Matthew Parziale ◽  
Anna Wannenmacher ◽  
Cheuk-Yiu Ng
Keyword(s):  
Water Molecule ◽  
Electronic State ◽  
Chemical Reactivity ◽  
Chemical Activation ◽  
Spin Orbit ◽  
State Control ◽  
Quantum Electronic

Quantum state control on the chemical reactivity of a transition metal vanadium cation in carbon dioxide activation

2019 ◽  
Vol 21 (13) ◽  
pp. 6868-6877 ◽  
Author(s):  
Yih Chung Chang ◽  
Yuntao Xu ◽  
Cheuk-Yiu Ng
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Electronic State ◽  
Quantum State ◽  
Electron Spin ◽  
Chemical Reactivity ◽  
Ion Source ◽  
Atomic Transition ◽  
Spin Orbit ◽  
State Control

By utilizing a newly developed spin-orbit electronic state selected ion source for atomic transition metal vanadium cation (V+), the chemical reactivity of V+ with CO2 has been examined in detail, indicating that the titled reaction is dominantly governed by electron spin conservation, and thus the chemical reactivity can be controlled by quantum electronic state selections.

Quantum electronic control on chemical activation of methane by collision with spin–orbit state selected vanadium cation

2021 ◽  
Vol 23 (1) ◽  
pp. 273-286
Author(s):  
Cheuk-Yiu Ng ◽  
Yuntao Xu ◽  
Yih-Chung Chang ◽  
Anna Wannenmacher ◽  
Matthew Parziale ◽  
...  
Keyword(s):  
Cross Sections ◽  
Chemical Activation ◽  
Spin Orbit ◽  
Electronic Control ◽  
Quantum Electronic

A detailed investigation of absolute integral cross sections (σ's) for the reactions, V+[a5DJ (J = 0, 2), a5FJ (J = 1, 2), and a3FJ (J = 2, 3)] + CH4, can be interpreted using a weak spin crossing mechanism.

P-OS7-4 Electronic state control of a lithium ion conductor

2012 ◽  
Vol 2012.4 (0) ◽  
pp. 301-302
Author(s):  
Kouhei Sawa ◽  
Maria-Antoaneta Bratescu ◽  
Nagahiro Saito
Keyword(s):  
Electronic State ◽  
Lithium Ion ◽  
State Control ◽  
Ion Conductor

scholarly journals Automatic discovery of chemical reactions using imposed activation

2020 ◽  
Author(s):  
Cyrille Lavigne ◽  
Gabriel dos Passos Gomes ◽  
Robert Pollice ◽  
Alan Aspuru-Guzik
Keyword(s):  
Total Synthesis ◽  
Chemical Reactions ◽  
De Novo ◽  
Chemical Reactivity ◽  
Chemical Activation ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Geometrical Constraints ◽  
Byproduct Formation ◽  
Complex Drug

Computational power and quantum chemical methods have improved immensely since computers were first applied to the study of reactivity, but the de novo prediction of chemical reactions has remained challenging. We show that complex reactions can be efficiently and autonomously predicted using chemical activation imposed by simple geometrical constraints. Our approach is demonstrated on realistic and challenging chemistry, such as a triple cyclization cascade involved in the total synthesis of a natural product and several oxidative addition reactions of complex drug-like molecules. Notably and in contrast with traditional hand-guided computational chemistry calculations, our method requires minimal human involvement and no prior knowledge of products or mechanisms. Imposed activation can be a transformational tool to screen for chemical reactivity and mechanisms as well as to study byproduct formation and decomposition.<br>

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