Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization
Abstract
:1. Introduction
2. Results and Discussion
2.1. Bare Sc+ and Ti+ Catalyst Systems
2.2. TM+NC− Catalyst System
2.3. TM+(H2O)8 Catalyst System
2.4. Molecular Dynamics Simulations
3. Conclusions and Future Directions
4. Computational Procedure
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Reactant | INT1 | TS1 | PC | Product | |
---|---|---|---|---|---|
Sc+-C6H6 | |||||
Quintet | 130.5 | 80.3 | 79.5 | −24.9 | 549.9 |
Triplet | 36.6 | 5.3 | 6.8 | −118.7 | −79.5 |
Singlet | 0.0 | −59.2 | −56.8 | −133.0 | −41.8 |
Ti+-C6H6 | |||||
Sextet | 151.3 | 81.4 | 79.2 | −12.5 | 626.1 |
Quartet | 40.6 | 2.8 | 5.0 | −90.5 | −74.3 |
Doublet | 0.0 | −55.3 | −47.9 | −126.9 | −55.3 |
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Murakami, T.; Matsumoto, N.; Fujihara, T.; Takayanagi, T. Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization. Molecules 2023, 28, 7454. https://doi.org/10.3390/molecules28217454
Murakami T, Matsumoto N, Fujihara T, Takayanagi T. Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization. Molecules. 2023; 28(21):7454. https://doi.org/10.3390/molecules28217454
Chicago/Turabian StyleMurakami, Tatsuhiro, Naoki Matsumoto, Takashi Fujihara, and Toshiyuki Takayanagi. 2023. "Possible Roles of Transition Metal Cations in the Formation of Interstellar Benzene via Catalytic Acetylene Cyclotrimerization" Molecules 28, no. 21: 7454. https://doi.org/10.3390/molecules28217454