几类重要的离子/自由基—分子反应的理论研究
摘要
本文采用量子化学计算方法对几类重要的离子-分子反应以及自由基-分子反应进行详尽的理论研究。给出了反应物、中间体、过渡态以及产物的结构和能量。通过构造完整的势能面,讨论了可能的反应通道和反应机理。本文结果可以为星际空间中重要的离子/自由基-分子反应模型的建立提供理论依据并为未来的实验室合成星际空间的离子或分子提供可靠的信息。主要贡献如下:
(1)在B3LYP和CCSD(T)理论水平下对HCN+与CH4、C2H2、C2H4和NH3反应的二重态势能面进行了详细的理论研究,讨论了可能的反应产物和反应机理。理论计算结果与实验结果基本一致,并对实验上未预测的反应通道和产物进行补充。有利于进一步理解泰坦星大气的组成和结构。
(2)在B3LYP和G3B3理论水平下对基态碳原子C(3P)与C3H6和trans-C4H8的反应进行了研究。给出了详细的反应势能面信息。计算结果表明,该反应在星际空间发挥重要作用。
(3)在B3LYP和G3B3理论水平下对CH自由基与C3H6和CH3CCH的反应势能面进行研究。给出了详尽的异构化和分解途径。预测了可能的反应产物和反应机理。对CH+C3H6反应,理论计算结果论证了实验上预测的反应通道,并确定了各产物的分支比;对CH+CH3CCH反应,理论计算结果与Goulay等人实验结果相一致,但却与Daugey等人以及Loison等人的实验结果存在很大差异。
Reactions of ions and radicals play an important role in various fields, such as combustion processes, interstellar medium and planetary atmospheres. In this thesis, the potential energy surfaces of the ion/radical-molecule reactions of relevance to combustion chemistry, interstellar chemistry and planetary atmosphere chemistry have been expolored using quantum chemical methods. Important information such as geometries and energies of the reactant, isomers, transition states and products are obtained. Possible reaction channels as well as reaction mechanism are also provided. The results obtained in this thesis are compared with previous experimental findings and may shed some light on future experimental investigations of these kinds of reactions. The main results are summaried as follows:
1. The potential energy surfaces for HCN~+ reactions with CH_4, C_2H_2, C_2H4 and NH3are explored. The results are as follows:
(1) Theoretical investigations on the doublet potential energy surface for the reaction of HCN+ with CH_4 are carried out, the main reaction channels are listed as:
Path 1: RHCN~++CH_4→HCNH…CH_3~+l→P_1(HCNH~++CH_3)
Path 2: R HCN~++CH_4→HCNH…CH_3~+ 1→HNCHCH_3~+ 2→P_2(CH_3CNH~++H)
Path 3: R HCN~++CH_4→HCNH…CH_3~+ l→HCNHCH_3~+3→H_2CNCH_3~+4→CH_3NC(…H)H~+ 6→P_3(HCNCH_3~++H)→P_4(CH_3~++HCN+H)
Path 4: R HCN~++CH_4→NC(H)…HCH_3~+ 8→NC(H)CH_4+ 9→P_5 (cNCHCH_2~++H_2)
Path 5: R HCN~++CH_4→HCNH…CH_3~+ 1→HNCHCH_3~+ 2→HNCHCH_3~+ 7→P_6(NCCH_3~++H_2)→P_7(HCCNH~++H_2+H)
P_1(HCNH~++CH_3) is the most feasible product. P_2(CH_3CNH~++H) and P_3 (HCNCH_3~++H) are the second and third competitive products. Moreover, P_3 (HCNCH_3~++H) and P_6(NCCH_3~++H_2) can undergo further evolutions leading to P_4 (CH_3~++HCN+H) and P7(HCCNH~++H_2+H), respectively. However, both of them are theomodynamically unfeasible.
(2) Theoretical calculations on the potential energy of the HCN~++C_2H_2 reaction areperformed, main reaction pathways are as follows:
Path 1: RHCN~++C_2H_2→-HCCHCHN~+ 1→NCCHCH_2~+ 4→Pi(H_2C_3N~++H)
Path 2: R HCN~++C_2H_2→p-HCCHCHN~+ 1→NCCHCH_2~+ 4→P_2 (CN+C_2H_3~+)
Path 3: R HCN~++C_2H_2→p-HCCHCHN~+ 1→NCCHCH_2~+ 4→NCCCH_3+ 6→P_3(HC_3N~++H_2)
Path 4: R HCN~++C_2H_2→HCNCHCH~+ 3b→HCNCCH_2~+ 14→P_7(C_2H_2++HCN)
P1(H_2C3N~++H) is the most favorable product, P_7(C_2H_2~++HCN) and P_3(HC_3N~++H_2) may be the second and third feasible products, followed by the least possible product P_2(CN+C_2H_3~+).
(3) For HCN~++C_2H_4 reaction, main reaction pathways are shown as:
Path 1: RHCN~++C_2H_4→HCNCH_2CH_2~+ 1→P_1(HCN+C_2H_4~+)
Path 2: R HCN~++C_2H_4→HCNCH_2CH_2~+ 1→P_2(HCNCHCH_2~++H)
Path 3: R HCN~++C_2H_4→HCNCH_2CH_2~+ 1→NCCH_2CH_3+ 5→P_3(NCCH_2+CH_3~+)
Path 4: R HCN~++C_2H_4→N-cCHCH_2CH_2~+ 3→c-CHCH_2CH_2N+ 4→CNCH_2CH_3~+ 12→P_4(CN+C_2H_5~+)
Path 5: R HCN~++C_2H_4→HCNCH_2CH_2~+ 1→NCCH_2CH_3~+ 5→P_5(NCCHCH_2~++H_2)
Path 6: R HCN~++C_2H_4→N-cCHCH_2CH_2~+ 3→c-CHCH_2CH_2N~+ 4→c-NHCH_2CH_2C+ 8→HNCCH_2CH_2~+ 9→P_6(HNCCHCH_2~++H)
P_1(HCN+C_2H_4~+) and P_2(HCNCHCH_2~++H) are the major and minor product, respectively. Other products which may compete each other, are much less competitive.
(4) For HCN~++NH_3 reaction, main pathways are as follows:
Path 1: RHCN~++NH_3→HCNNH_3+ 1→HCN…NH_3~+ 3→P_1(NH_3~++HCN)
Path 2: R HCN~++NH_3→NCHNH_3+ 2→HNCHNH_2~+ 12→HNC…HNH_2+ 13→P_3(NH_3~++HNC)
Path 3: R HCN~++NH_3→NCHNH_3+ 2→HNCHNH_2~+ 12→HNC…HNH_2+ 13→P_9(HCNH~++NH_2)
Path 4: R HCN~++NH_3→NCHNH_3+ 2→HNCHNH_2~+ 12→P_(12)(HNCNH_~2++NH_2)
Path 1 is the most competitive pathway. Path 2 and path 3 may compete each other.
Path 4 may be the least possible pathway.
3. A detailed theoretical study for the reactions of C(3P) with C_3H_6 and trans-C_4H_8 was investigated at G3B3//B3LYP/6-311G(d,p) level, the main results are as follows:
(1) For C(~3P)+C_3H_6 reaction, possible reaction pathways are as follows:
Path 1: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 l→fra/w-CH_3CHCCH_2 2a→CH_3C(…H)CCH_2 3→P4(CH_3CCCH_2+H)
Path 2: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 1→CH_3CHCCH_2(2a,2b)→P5(CH_3CHCCH+H)
Path 3: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 l→trans-CH_3CHCCH_2 2a
Path 4: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 1→trans-CH_3CHCCH_2 2a→cis-CH_3CHCCH_22b→P7(CH_2CCH+CH_3)
Path 1, 2 and 4 are the main pathways, they may compete each other. Path 3 is the minor pathway.
(2)For C(3P)+ trans-C4H8 reaction, two feasible reaction pathways are obtained:
Path 1: R C(3P)+ trans-C4H8→CH_3-cCHCCH-CH_3 l→cis-trans-CH_3CHCCHCH_3 3a→CH_3CHCC(CH_3)…H6→P6(CH_3CHCCCH_3+H)
Path 2: R C(~3P)+trans-C4H8→CH_3-cCHCCH-CH_3 1→cis-trans-CH_3CHCCHCH_3 3a→P7(CH_3CHCCH+CH_3)
Path 1 and path 2 may compete each other, both of which are the main channels. 3. A detailed mechanistic study was reported for the reactions of CH with C3H6 and CH_3CCH, the results are as follows:
(1) For CH+C_3H_6 reaction, main reaction pathways are listed as:
Path 1: R CH+C_3H_6→CH_3-cCHCHCH_21 (a, b)→P_1(CH_3-cCHCHCH+H)
Path 2: R CH+C_3H_6→CH_3-cCHCHCH_21 (a, b)→P_2(CH_3-cCCHCH_2+H)
Path 3: R CH+C_3H_6→CH_3-cCHCHCH_21 (a, b)→P_3(cCHCHCH_2+CH_3)
Path 4: R CH+C_3H_6→CH-CH_3CHCH_2 2→CH_2CH_2CHCH_2 4(a,b)→P4(cis-CH_2CHCHCH_2+H)
Path 5: R CH+C_3H_6→CH…CH_3CHCH_2 2→CH_2CH_2CHCH_2 4 (a, b)→P_5(trans-CH_2CHCHCH_2+H)
Path 4 and 5 may compete each other, they are the most possible pathways. Paths 1, 2 and 3 may have comparable contributions to the title reaction.
(2) For CH+CH_3CCH reaction, main reaction pathways are as follows:
Path 1: R CH+CH_3CCH→CH_3CCHCH 1a→CH_3-cCCHCH 2→P3(CH_3-cCCCH+H)
Path 2: R CH+CH_3CCH→CH_3CCHCH 1a→CH_3CHCCH 3→P_5(CH_2CHCCH+H)
Path 3: R CH+CH_3CCH→CH_3CCHCH la→CH_3CCCH_2 4→P_6(CH_2CCCH_2+H)
Path 4: R CH+CH_3CCH→CH_3CCHCH 1a→CH_2CHCHCH 5 (a, b, c, d)→P7(C_2H_2+C_2H_3)
Path 1, 2 and 3 are the major reaction channels, they may compete each other. Path 4 is the minor reaction channel.
(1)在B3LYP和CCSD(T)理论水平下对HCN+与CH4、C2H2、C2H4和NH3反应的二重态势能面进行了详细的理论研究,讨论了可能的反应产物和反应机理。理论计算结果与实验结果基本一致,并对实验上未预测的反应通道和产物进行补充。有利于进一步理解泰坦星大气的组成和结构。
(2)在B3LYP和G3B3理论水平下对基态碳原子C(3P)与C3H6和trans-C4H8的反应进行了研究。给出了详细的反应势能面信息。计算结果表明,该反应在星际空间发挥重要作用。
(3)在B3LYP和G3B3理论水平下对CH自由基与C3H6和CH3CCH的反应势能面进行研究。给出了详尽的异构化和分解途径。预测了可能的反应产物和反应机理。对CH+C3H6反应,理论计算结果论证了实验上预测的反应通道,并确定了各产物的分支比;对CH+CH3CCH反应,理论计算结果与Goulay等人实验结果相一致,但却与Daugey等人以及Loison等人的实验结果存在很大差异。
Reactions of ions and radicals play an important role in various fields, such as combustion processes, interstellar medium and planetary atmospheres. In this thesis, the potential energy surfaces of the ion/radical-molecule reactions of relevance to combustion chemistry, interstellar chemistry and planetary atmosphere chemistry have been expolored using quantum chemical methods. Important information such as geometries and energies of the reactant, isomers, transition states and products are obtained. Possible reaction channels as well as reaction mechanism are also provided. The results obtained in this thesis are compared with previous experimental findings and may shed some light on future experimental investigations of these kinds of reactions. The main results are summaried as follows:
1. The potential energy surfaces for HCN~+ reactions with CH_4, C_2H_2, C_2H4 and NH3are explored. The results are as follows:
(1) Theoretical investigations on the doublet potential energy surface for the reaction of HCN+ with CH_4 are carried out, the main reaction channels are listed as:
Path 1: RHCN~++CH_4→HCNH…CH_3~+l→P_1(HCNH~++CH_3)
Path 2: R HCN~++CH_4→HCNH…CH_3~+ 1→HNCHCH_3~+ 2→P_2(CH_3CNH~++H)
Path 3: R HCN~++CH_4→HCNH…CH_3~+ l→HCNHCH_3~+3→H_2CNCH_3~+4→CH_3NC(…H)H~+ 6→P_3(HCNCH_3~++H)→P_4(CH_3~++HCN+H)
Path 4: R HCN~++CH_4→NC(H)…HCH_3~+ 8→NC(H)CH_4+ 9→P_5 (cNCHCH_2~++H_2)
Path 5: R HCN~++CH_4→HCNH…CH_3~+ 1→HNCHCH_3~+ 2→HNCHCH_3~+ 7→P_6(NCCH_3~++H_2)→P_7(HCCNH~++H_2+H)
P_1(HCNH~++CH_3) is the most feasible product. P_2(CH_3CNH~++H) and P_3 (HCNCH_3~++H) are the second and third competitive products. Moreover, P_3 (HCNCH_3~++H) and P_6(NCCH_3~++H_2) can undergo further evolutions leading to P_4 (CH_3~++HCN+H) and P7(HCCNH~++H_2+H), respectively. However, both of them are theomodynamically unfeasible.
(2) Theoretical calculations on the potential energy of the HCN~++C_2H_2 reaction areperformed, main reaction pathways are as follows:
Path 1: RHCN~++C_2H_2→-HCCHCHN~+ 1→NCCHCH_2~+ 4→Pi(H_2C_3N~++H)
Path 2: R HCN~++C_2H_2→p-HCCHCHN~+ 1→NCCHCH_2~+ 4→P_2 (CN+C_2H_3~+)
Path 3: R HCN~++C_2H_2→p-HCCHCHN~+ 1→NCCHCH_2~+ 4→NCCCH_3+ 6→P_3(HC_3N~++H_2)
Path 4: R HCN~++C_2H_2→HCNCHCH~+ 3b→HCNCCH_2~+ 14→P_7(C_2H_2++HCN)
P1(H_2C3N~++H) is the most favorable product, P_7(C_2H_2~++HCN) and P_3(HC_3N~++H_2) may be the second and third feasible products, followed by the least possible product P_2(CN+C_2H_3~+).
(3) For HCN~++C_2H_4 reaction, main reaction pathways are shown as:
Path 1: RHCN~++C_2H_4→HCNCH_2CH_2~+ 1→P_1(HCN+C_2H_4~+)
Path 2: R HCN~++C_2H_4→HCNCH_2CH_2~+ 1→P_2(HCNCHCH_2~++H)
Path 3: R HCN~++C_2H_4→HCNCH_2CH_2~+ 1→NCCH_2CH_3+ 5→P_3(NCCH_2+CH_3~+)
Path 4: R HCN~++C_2H_4→N-cCHCH_2CH_2~+ 3→c-CHCH_2CH_2N+ 4→CNCH_2CH_3~+ 12→P_4(CN+C_2H_5~+)
Path 5: R HCN~++C_2H_4→HCNCH_2CH_2~+ 1→NCCH_2CH_3~+ 5→P_5(NCCHCH_2~++H_2)
Path 6: R HCN~++C_2H_4→N-cCHCH_2CH_2~+ 3→c-CHCH_2CH_2N~+ 4→c-NHCH_2CH_2C+ 8→HNCCH_2CH_2~+ 9→P_6(HNCCHCH_2~++H)
P_1(HCN+C_2H_4~+) and P_2(HCNCHCH_2~++H) are the major and minor product, respectively. Other products which may compete each other, are much less competitive.
(4) For HCN~++NH_3 reaction, main pathways are as follows:
Path 1: RHCN~++NH_3→HCNNH_3+ 1→HCN…NH_3~+ 3→P_1(NH_3~++HCN)
Path 2: R HCN~++NH_3→NCHNH_3+ 2→HNCHNH_2~+ 12→HNC…HNH_2+ 13→P_3(NH_3~++HNC)
Path 3: R HCN~++NH_3→NCHNH_3+ 2→HNCHNH_2~+ 12→HNC…HNH_2+ 13→P_9(HCNH~++NH_2)
Path 4: R HCN~++NH_3→NCHNH_3+ 2→HNCHNH_2~+ 12→P_(12)(HNCNH_~2++NH_2)
Path 1 is the most competitive pathway. Path 2 and path 3 may compete each other.
Path 4 may be the least possible pathway.
3. A detailed theoretical study for the reactions of C(3P) with C_3H_6 and trans-C_4H_8 was investigated at G3B3//B3LYP/6-311G(d,p) level, the main results are as follows:
(1) For C(~3P)+C_3H_6 reaction, possible reaction pathways are as follows:
Path 1: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 l→fra/w-CH_3CHCCH_2 2a→CH_3C(…H)CCH_2 3→P4(CH_3CCCH_2+H)
Path 2: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 1→CH_3CHCCH_2(2a,2b)→P5(CH_3CHCCH+H)
Path 3: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 l→trans-CH_3CHCCH_2 2a
Path 4: R C(~3P)+C_3H_6→CH_3-cCHCCH_2 1→trans-CH_3CHCCH_2 2a→cis-CH_3CHCCH_22b→P7(CH_2CCH+CH_3)
Path 1, 2 and 4 are the main pathways, they may compete each other. Path 3 is the minor pathway.
(2)For C(3P)+ trans-C4H8 reaction, two feasible reaction pathways are obtained:
Path 1: R C(3P)+ trans-C4H8→CH_3-cCHCCH-CH_3 l→cis-trans-CH_3CHCCHCH_3 3a→CH_3CHCC(CH_3)…H6→P6(CH_3CHCCCH_3+H)
Path 2: R C(~3P)+trans-C4H8→CH_3-cCHCCH-CH_3 1→cis-trans-CH_3CHCCHCH_3 3a→P7(CH_3CHCCH+CH_3)
Path 1 and path 2 may compete each other, both of which are the main channels. 3. A detailed mechanistic study was reported for the reactions of CH with C3H6 and CH_3CCH, the results are as follows:
(1) For CH+C_3H_6 reaction, main reaction pathways are listed as:
Path 1: R CH+C_3H_6→CH_3-cCHCHCH_21 (a, b)→P_1(CH_3-cCHCHCH+H)
Path 2: R CH+C_3H_6→CH_3-cCHCHCH_21 (a, b)→P_2(CH_3-cCCHCH_2+H)
Path 3: R CH+C_3H_6→CH_3-cCHCHCH_21 (a, b)→P_3(cCHCHCH_2+CH_3)
Path 4: R CH+C_3H_6→CH-CH_3CHCH_2 2→CH_2CH_2CHCH_2 4(a,b)→P4(cis-CH_2CHCHCH_2+H)
Path 5: R CH+C_3H_6→CH…CH_3CHCH_2 2→CH_2CH_2CHCH_2 4 (a, b)→P_5(trans-CH_2CHCHCH_2+H)
Path 4 and 5 may compete each other, they are the most possible pathways. Paths 1, 2 and 3 may have comparable contributions to the title reaction.
(2) For CH+CH_3CCH reaction, main reaction pathways are as follows:
Path 1: R CH+CH_3CCH→CH_3CCHCH 1a→CH_3-cCCHCH 2→P3(CH_3-cCCCH+H)
Path 2: R CH+CH_3CCH→CH_3CCHCH 1a→CH_3CHCCH 3→P_5(CH_2CHCCH+H)
Path 3: R CH+CH_3CCH→CH_3CCHCH la→CH_3CCCH_2 4→P_6(CH_2CCCH_2+H)
Path 4: R CH+CH_3CCH→CH_3CCHCH 1a→CH_2CHCHCH 5 (a, b, c, d)→P7(C_2H_2+C_2H_3)
Path 1, 2 and 3 are the major reaction channels, they may compete each other. Path 4 is the minor reaction channel.
引文
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