RCNN自由基（R=F , Cl , Br, CN, NH2 , CH3）與NO分子反應機制之理論計算研究

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Title:	RCNN自由基（R=F , Cl , Br, CN, NH2 , CH3）與NO分子反應機制之理論計算研究 Reaction mechanisms of RCNN（R=F , Cl , Br, CN, NH2 , CH3）radical with NO molecule via density function theory
Authors:	林泰宏 Lin, Tai-Hung
Contributors:	化學系應用化學碩士班
Keywords:	RCNN自由基 Reaction mechanisms of RCNN
Date:	2014-12-25
Issue Date:	2015-02-04 14:32:17 (UTC+8)
Abstract:	本論文主要利用理論計算探討並研究開發出NO污染氣體之分解及其反應機制。我們經理論計算去探討RCNN ( R=F , Cl , Br, NH2 , CH3, CN )與NO的反應機構的研究，並且利用不同取代基的效應，觀察是否存在著快速還原氮氧化物的中間產物，並計算出各個反應路徑及其中間產物是否影響反應的能量。本篇研究使用B3LYP/6-311++G(3df,2p)的層級做結構最佳化，並計算所以結構找出適合路徑。而計算結果指出，RCNN ( R=F , Cl , Br, NH2 , CH3, CN )與NO所有的路徑中，以產生RNCO + N2以及RCNO + N2這兩種產物為主要的路徑。同時我們研究了RCNN的取代基為推電子基 (R = NH2, CH3)以及拉電子基 (R = F, Cl, Br, CN)的差異，最後我們利用CCSD (T)層級計算能量並繪出能階圖，發現產物RNCO + N2能量比RCNO + N2還低。 We calculated the RCNN (R = H, F, CI, Br, CN, NH2, CH3) radical reacted with NO molecule via Gaussian 03 program. All of the reactants, intermediates, transition states and products have also been optimized at B3LYP/6-311++G (3df, 2p) level. In our study, we found three important reaction pathway, Channel A : R  IM1  TS1  IM4  TS4  P1, Channel B : R  IM2  TS2  P2, and Channel C : R  IM3  TS3  P2, respectively. The result shown the major reaction pathways are the Channel A and Channel C. In the Channel A and C, the rate-determining step is the process of the IM4 transferring to TS4 and the process of the IM3 transferring to TS3, respectively. The furthermore, the calculated result also shown the electron donating group could decrease the energy barrier, and the CH3 group is better than others. The electron-withdrawing group would be enhance the energy barriers, and the functional group of fluorine is more strong than others.
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] thesis

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