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| 題名: | Quantum-chemical calculations on the mechanisms of reactions of W and W(+) with N(2)O |
| 作者: | Chen, HT (Chen, Hsin-Tsung)
Chen, HL (Chen, Hui-Lung)
Chang, JG (Chang, Jee-Gong)
Ju, SP (Ju, Shin-Pon) |
| 貢獻者: | 化學系 |
| 關鍵詞: | DENSITY-FUNCTIONAL THERMOCHEMISTRY
EXOTHERMIC HOMOLOGOUS REACTIONS
TRANSITION-METAL CATIONS
GAS-PHASE
ACTIVATION BARRIERS
OXIDATION REACTIONS
BOND ACTIVATION
IRON ATOMS
KINETICS
NO |
| 日期: | 2009-03 |
| 上傳時間: | 2011-12-07 12:00:35 (UTC+8) |
| 摘要: | The mechanisms of the reaction of W and W(+) with the N(2)O were investigated at the CCSD(T)/[SDD+6-311G(d)]//B3LYP/[SDD+6-31G(d)] level of theory. It was shown that the reaction of W((7)S) + N(2)O((1)Sigma(+)) is a multi-state process, involves several lower-lying electronic states of numerous intermediates and transition states, and leads to oxidation, WOd((3)Sigma) + N(2) ((1)Sigma(+)(g)) with a negligible barrier and/or nitration, WN((4)Sigma) + NO((2)Pi) with a barrier of 6.7 kcal/mol relative to reactants. The reaction of W(+) with N(2)O, resemble its neutral analog, proceeds via the insertion and direct abstraction pathway, leads to oxidation and nitration of the W-center. (C) 2009 Elsevier B. V. All rights reserved. |
| 顯示於類別: | [化學系所] 期刊論文
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