关于星际长碳链自由基l-CnH氧化反应机理的理论研究
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摘要
目前人们已经在星际介质中探测到了一系列碳链自由基CnH(n=1-8)的存在，这些自由基在有机化学、燃烧化学和星际化学中都发挥着重要作用。针对其中的一些自由基的化学反应活性和几何结构，已经有相关报道对此进行了研究。然而就在最近，人们在星际空间中又成功的观测到了分子氧的存在，这一振奋人心的消息使得对各种星际物质的氧化过程反应机理的研究变得更加有必要。在本文中，我们针对l-CnH+O2(n=3-6)系列反应的势能面（PES）进行了的详细的量子化学计算。同时，为定量评估不同产物间的反应动力学竞争性，我们还进行了主方程速率常数的计算。我们的研究结果将有助于增进人们对l-CnH系列自由基的化学性质的理解。
本文的主要研究结果概括如下：
1.我们首次报道了作为星际空间中已经探测到的碳链CnH系列自由基之一的链状l-C3H自由基的氧化反应机理。C3H+O2反应也是燃烧相关的过程，涉及到多种碳氢化物。我们在CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下构建了详细的反应势能面(PES)，该势能面中包括了多条解离通道。其中三条主要的解离通道分别为C-迁移过程产物P2(CO2+C2H)，C,O-交换产物P1(CO+HC2O)和O-迁移产物P6(3O+HC3O)。不稳定的入口异构体1a HCCCOO可以经过直接O-解离过程生成产物P6（内禀能垒7.5kcal/mol）或者通过1,2-O-转移过程（能垒为0.8kcal/mol）生成稳定的低能异构体5HCCC(O)O。该异构体5可以进一步分解生成产物P1或者P2。从5分别生成这两种产物过程的能垒分别为29.1和23.6kcal/mol。很显然，生成入口1a的过程共放热26.6kcal/mol，足以引发随后的三种解离过程。为了定量的评价三种产物的动力学竞争性，我们进行了主方程速率常数的计算。结果表明，在298K时，最可行的产物是P2(64.8%)，其次是P6(23.6%)和P1(11.6%)。有趣的是，随着温度的升高，P6的产率逐渐增加，而P2的产率却在降低，P1的产率变化不大。需要注意的是，在热力学上最稳定的产物P1在动力学上却是最不具竞争性的，这说明在研究过程中考虑动力学因素是很重要的。因为反应的主要产物为P2(CO2+C2H)，说明这个重要的卡宾自由基l-C3H可以在有O2参与的条件下高效地降解为短链分子。此外，我们也对环形自由基c-C3H与氧气的反应进行了讨论。上述结果有助于丰富人们对这个最简单的C3-自由基在燃烧及星际过程中的化学行为的理解。
2.碳链自由基的反应在燃烧和天体物理过程中都是非常重要的。近期，关于C4H自由基的动力学特性备受关注。虽然关于乙炔基自由基，C2H的氧化过程已经被广泛研究，然而有关更高的偶数碳自由基C2nH (n>1)的氧化机理还未被报道过。在本论文中，我们首次进行了关于C4H自由基氧化机理的理论研究。在CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下构建的反应势能面，提出多条生成不同产物的反应通道，生成的产物包括P1(CO+HC3O),P2(C3H+CO2), P3(HCO+C3O), P4(HC4O+3O)和P5(OH+C4O)。同时，我们还进行了主方程速率常数的计算。尽管反应C4H+3O2和C2H+3O2的势能面相似，但两个反应的动力学性质却有着显著不同。对于C4H+3O2反应，产物几乎全部为O-提取产物P4(HC4O+3O)，而能量最低的C,O-交换产物P1(CO+HC3O)等其它产物则没有什么意义。相比之下，C2H+3O2反应更趋向于生成C,O-交换产物HCO+CO。C4H+3O2反应作为全局无能垒过程，而且其主要过程是一个由分子氧→原子氧的转化过程，所以我们认为该反应在炭灰的形成和涉及C4H的星际化学中都发挥着重要的作用。
3.为了更深入的理解长碳链自由基的反应特性，我们在CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下，首次报道了l-C5H+O2和l-C6H+O2反应机理的理论研究。结果发现，在l-C5H+O2的反应中C-迁移是主要的反应路径，生成主产物P2(CO2+C4H)。然而，在反应l-C6H+O2中情况略有不同。C,O-交换过程（对应产物为P1(CO+HC5O)）与O-迁移过程（对应产物P3(3O+HC6O)）的能垒相差仅0.1kcal/mol，这说明这两条路径在反应中是共同起决定作用的。将该研究结果与之前的关于较短的l-CnH自由基与O2之间的反应进行比较，我们可以很容易得出结论：当l-C2n+1H自由基与氧发生反应时，主要反应路径应该是C-迁移过程，并且生成一种主要产物l-C2nH+CO2，但对于l-C2nH和O2的反应就有些复杂了。
4.次甲基硅（SiCH）自由基一直被认为是重要的天体物理分子及具有代表性的有机硅化合物。目前已经有关于SiCH的结构和光谱信息方面的理论研究。早些年关于SiCH的基态结构和可能存在的异构体方面的研究已经证实，2Π态下的SiCH构型为其全局极小点，比CSiH构型的能量低约50kcal/mol。用激光诱导荧光（LIF）方法对SiCH和SiCD的光谱研究表明，该自由基中SiC键在基态时是1.693的双键，激发态时为1.612的三键。我们首次利用密度泛函理论对SiCH+O2反应进行了理论研究。在CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下，我们共获得了[SiCHO2]体系中的28种异构体。基于这些异构体，我们构建了SiCH+O2反应的势能面，并找到一条通过多步异构化进行的最可行的反应路径。反应物经由异构体1SiC(H)OO转化为异构体5SiOC(H)O，然后5的解离可以最终生成产物P1(HCO+SiO)。另一条热力学上可行的次要通道为R→1→2→3→6→8→P2(HSi+CO2)。显然，产物P1中的两种碎片都是重要的星际分子。因此，我们的结果也许可以为未来星际探测中确认SiCH的存在提供关键的理论依据。
The carbon-chain radicals CnH(n=1-8) have been detected in the interstellar medium,and show their important roles in the organic chemistry, combustion chemistry andinterstellar chemistry. Some of them have been studied on their chemical reactivity andgeometries. The very recent observation of molecular oxygen in interstellar space appealsfor the great need of mechanistic understanding of the oxidation processes of variousinterstellar species. In this thesis, we carried out detailed quantum chemical investigationson the potential energy surfaces (PES) for a set of reactions i.e. l-CnH+O2(n=3-6). Toquantitatively evaluate the kinetic competition of different products in the reactions, wehave also performed the master equation rate constant calculations. Our results will enrichthe understanding of the chemistry of l-CnH radicals.
The main results are summarized as follows:
1. We report for the first time the oxidation mechanism of the chainlike l-C3H bymolecular oxygen, which is known as one of the interesting carbon-chain hydrocarbonseries CnH detected in space. This reaction is also relevant to the combustionprocesses where various carbon hydrides are involved. A detailed potential energysurface (PES) is constructed at theCCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level including variousfragmentation channels. Three types of fragmentation channels are identified as theC-transfer product P2(CO2+C2H), the C,O-exchange product P1(CO+HC2O) and theO-transfer product P6(3O+HC3O). The initially entered unstable dioxygen isomer1aHCCCOO (-26.6) would either undergo the direct O-extrusion to give P6(the intrinsicbarrier7.5kcal/mol) or take a1,2-O-shift (0.8kcal/mol barrier) to give a stableisomer5HCCC(O)O (-139.2) that can either dissociate to P1or to P2. The intrinsicbarrier from5to P1and P2is29.1and23.6kcal/mol, respectively. Clearly, theentrance thermicity26.6kcal/mol of1a can sufficiently initiate the subsequent formation of all the three products. To quantitatively evaluate the kinetic competitionof the three products, we performed the master equation rate constant calculations. Itwas shown that at298K, the most favorable product is P2(64.8%) followed by P6(23.6%) and P1(11.6%). Interestingly, at elevated temperatures, the ratio of P6increases with the decrease of P2, whereas that of P1is little changed. Notably, thethermodynamically most stable product P1is kinetically the least favorable, indicativeof the importance of considering the kinetics. The dominant formation of P2(CO2+C2H) shows that the important carbyne radical l-C3H can be effectivelydegraded by O2via the chain-shortening step. The reactivity of the cyclic c-C3Hradical towards O2is also discussed. The results are expected to enrich ourunderstanding of the chemistry of the simplest C3-radical in both combustion andinterstellar processes.
2. Reactions of the carbon-chain radicals are of great importance in the combustionand astrophysical processes. The kinetics of the butadiynyl radical, C4H, has receivedrecent attention. While there has been sufficient knowledge concerning the oxidationof the ethynyl radical, C2H, oxidation of the higher even-numbered members C2nH(n>1) is hardly known. In this work, to enrich the C4H-chemistry, we report the firststudy of the oxidation mechanism of C4H. At theCCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level, the potential energysurface survey is presented covering various product channels P1(CO+HC3O),P2(C3H+CO2), P3(HCO+C3O), P4(HC4O+3O) and P5(OH+C4O) accompanied by themaster equation rate constant calculations. Despite the similarity in the potentialenergy surface, the kinetics of C4H+3O2differs dramatically from that of theanalogous C2H+3O2reaction. For the C4H+3O2reaction, the O-abstraction productP4(HC4O+3O) is almost the exclusive product, whereas the lowest C,O-exchangeproduct P1(CO+HC3O) and other products have little importance. By contrast, theC2H+3O2reaction favors the C,O-exchange product HCO+CO. Being overallbarrierless and mainly associated with the molecular→atomic oxygen conversion, theC4H+3O2reaction should play an important role in the soot formation and interstellarchemistry where C4H is involved.
3. To further help understand the reaction properties of the long carbon chainradicals, we report the first theoretical survey of the l-C5H+O2and l-C6H+O2 reactions at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level. The carbontransfer was found to be the main pathway in the l-C5H+O2reaction, giving the mainproduct P2(CO2+C4H). Yet, the case is a little different for l-C6H+O2. The energybarrier between the C,O-exchange (resulting in P1(CO+HC5O)) and the oxygentransfer (resulting in P3(3O+HC6O)) is only0.1kcal/mol, indicative of theirco-predominance. The present results were compared with the shorter l-CnH radicalswith O2. It’s easy to conclude: when the l-C2n+1H radicals react with oxygen, the mainpathway should be the C-trance process, with one main product l-C2nH+CO2, but thatis a little complex for the reactions of l-C2nH with O2.
4. Silicon-methylidyne (SiCH) radical is considered to be important both as anastrophysical molecular and as the prototypical organosilicon compound. Severaltheoretical studies on various aspects of SiCH structure and spectroscopy have beenreported. The studies on the ground-state structure and the possibility of isomerizationin early years showing that SiCH(2Π) is the global minimum, with CSiH ca.50kcal/mol higher in energy. An investigation of the laser-induced fluorescence (LIF)spectra of SiCH and SiCD showed that the radical has a1.693SiC double bond inground state and a1.612triple bond in the excited state. We gave the firstdiscussion on the reaction of SiCH+O2using density functional theory. At theCCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level, we found28isomersin the [SiCHO2] system. Based on these isomers we constructed the PES of the SiCH+O2reaction, and found the most feasible pathway is a multi-step isomerisation of1SiC(H)OO to5SiOC(H)O and the dissociation of5to P1(HCO+SiO). A minorthermodynamically pathway is R→1→2→3→6→8→P2(HSi+CO2). It’snoticeable that the two pieces of P1are both important interstellar molecules. So ourresults may be a key evidence to confirm the existence of SiCH radical in the outerspace for the future.
本文的主要研究结果概括如下：
1.我们首次报道了作为星际空间中已经探测到的碳链CnH系列自由基之一的链状l-C3H自由基的氧化反应机理。C3H+O2反应也是燃烧相关的过程，涉及到多种碳氢化物。我们在CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下构建了详细的反应势能面(PES)，该势能面中包括了多条解离通道。其中三条主要的解离通道分别为C-迁移过程产物P2(CO2+C2H)，C,O-交换产物P1(CO+HC2O)和O-迁移产物P6(3O+HC3O)。不稳定的入口异构体1a HCCCOO可以经过直接O-解离过程生成产物P6（内禀能垒7.5kcal/mol）或者通过1,2-O-转移过程（能垒为0.8kcal/mol）生成稳定的低能异构体5HCCC(O)O。该异构体5可以进一步分解生成产物P1或者P2。从5分别生成这两种产物过程的能垒分别为29.1和23.6kcal/mol。很显然，生成入口1a的过程共放热26.6kcal/mol，足以引发随后的三种解离过程。为了定量的评价三种产物的动力学竞争性，我们进行了主方程速率常数的计算。结果表明，在298K时，最可行的产物是P2(64.8%)，其次是P6(23.6%)和P1(11.6%)。有趣的是，随着温度的升高，P6的产率逐渐增加，而P2的产率却在降低，P1的产率变化不大。需要注意的是，在热力学上最稳定的产物P1在动力学上却是最不具竞争性的，这说明在研究过程中考虑动力学因素是很重要的。因为反应的主要产物为P2(CO2+C2H)，说明这个重要的卡宾自由基l-C3H可以在有O2参与的条件下高效地降解为短链分子。此外，我们也对环形自由基c-C3H与氧气的反应进行了讨论。上述结果有助于丰富人们对这个最简单的C3-自由基在燃烧及星际过程中的化学行为的理解。
2.碳链自由基的反应在燃烧和天体物理过程中都是非常重要的。近期，关于C4H自由基的动力学特性备受关注。虽然关于乙炔基自由基，C2H的氧化过程已经被广泛研究，然而有关更高的偶数碳自由基C2nH (n>1)的氧化机理还未被报道过。在本论文中，我们首次进行了关于C4H自由基氧化机理的理论研究。在CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下构建的反应势能面，提出多条生成不同产物的反应通道，生成的产物包括P1(CO+HC3O),P2(C3H+CO2), P3(HCO+C3O), P4(HC4O+3O)和P5(OH+C4O)。同时，我们还进行了主方程速率常数的计算。尽管反应C4H+3O2和C2H+3O2的势能面相似，但两个反应的动力学性质却有着显著不同。对于C4H+3O2反应，产物几乎全部为O-提取产物P4(HC4O+3O)，而能量最低的C,O-交换产物P1(CO+HC3O)等其它产物则没有什么意义。相比之下，C2H+3O2反应更趋向于生成C,O-交换产物HCO+CO。C4H+3O2反应作为全局无能垒过程，而且其主要过程是一个由分子氧→原子氧的转化过程，所以我们认为该反应在炭灰的形成和涉及C4H的星际化学中都发挥着重要的作用。
3.为了更深入的理解长碳链自由基的反应特性，我们在CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下，首次报道了l-C5H+O2和l-C6H+O2反应机理的理论研究。结果发现，在l-C5H+O2的反应中C-迁移是主要的反应路径，生成主产物P2(CO2+C4H)。然而，在反应l-C6H+O2中情况略有不同。C,O-交换过程（对应产物为P1(CO+HC5O)）与O-迁移过程（对应产物P3(3O+HC6O)）的能垒相差仅0.1kcal/mol，这说明这两条路径在反应中是共同起决定作用的。将该研究结果与之前的关于较短的l-CnH自由基与O2之间的反应进行比较，我们可以很容易得出结论：当l-C2n+1H自由基与氧发生反应时，主要反应路径应该是C-迁移过程，并且生成一种主要产物l-C2nH+CO2，但对于l-C2nH和O2的反应就有些复杂了。
4.次甲基硅（SiCH）自由基一直被认为是重要的天体物理分子及具有代表性的有机硅化合物。目前已经有关于SiCH的结构和光谱信息方面的理论研究。早些年关于SiCH的基态结构和可能存在的异构体方面的研究已经证实，2Π态下的SiCH构型为其全局极小点，比CSiH构型的能量低约50kcal/mol。用激光诱导荧光（LIF）方法对SiCH和SiCD的光谱研究表明，该自由基中SiC键在基态时是1.693的双键，激发态时为1.612的三键。我们首次利用密度泛函理论对SiCH+O2反应进行了理论研究。在CCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE水平下，我们共获得了[SiCHO2]体系中的28种异构体。基于这些异构体，我们构建了SiCH+O2反应的势能面，并找到一条通过多步异构化进行的最可行的反应路径。反应物经由异构体1SiC(H)OO转化为异构体5SiOC(H)O，然后5的解离可以最终生成产物P1(HCO+SiO)。另一条热力学上可行的次要通道为R→1→2→3→6→8→P2(HSi+CO2)。显然，产物P1中的两种碎片都是重要的星际分子。因此，我们的结果也许可以为未来星际探测中确认SiCH的存在提供关键的理论依据。
The carbon-chain radicals CnH(n=1-8) have been detected in the interstellar medium,and show their important roles in the organic chemistry, combustion chemistry andinterstellar chemistry. Some of them have been studied on their chemical reactivity andgeometries. The very recent observation of molecular oxygen in interstellar space appealsfor the great need of mechanistic understanding of the oxidation processes of variousinterstellar species. In this thesis, we carried out detailed quantum chemical investigationson the potential energy surfaces (PES) for a set of reactions i.e. l-CnH+O2(n=3-6). Toquantitatively evaluate the kinetic competition of different products in the reactions, wehave also performed the master equation rate constant calculations. Our results will enrichthe understanding of the chemistry of l-CnH radicals.
The main results are summarized as follows:
1. We report for the first time the oxidation mechanism of the chainlike l-C3H bymolecular oxygen, which is known as one of the interesting carbon-chain hydrocarbonseries CnH detected in space. This reaction is also relevant to the combustionprocesses where various carbon hydrides are involved. A detailed potential energysurface (PES) is constructed at theCCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level including variousfragmentation channels. Three types of fragmentation channels are identified as theC-transfer product P2(CO2+C2H), the C,O-exchange product P1(CO+HC2O) and theO-transfer product P6(3O+HC3O). The initially entered unstable dioxygen isomer1aHCCCOO (-26.6) would either undergo the direct O-extrusion to give P6(the intrinsicbarrier7.5kcal/mol) or take a1,2-O-shift (0.8kcal/mol barrier) to give a stableisomer5HCCC(O)O (-139.2) that can either dissociate to P1or to P2. The intrinsicbarrier from5to P1and P2is29.1and23.6kcal/mol, respectively. Clearly, theentrance thermicity26.6kcal/mol of1a can sufficiently initiate the subsequent formation of all the three products. To quantitatively evaluate the kinetic competitionof the three products, we performed the master equation rate constant calculations. Itwas shown that at298K, the most favorable product is P2(64.8%) followed by P6(23.6%) and P1(11.6%). Interestingly, at elevated temperatures, the ratio of P6increases with the decrease of P2, whereas that of P1is little changed. Notably, thethermodynamically most stable product P1is kinetically the least favorable, indicativeof the importance of considering the kinetics. The dominant formation of P2(CO2+C2H) shows that the important carbyne radical l-C3H can be effectivelydegraded by O2via the chain-shortening step. The reactivity of the cyclic c-C3Hradical towards O2is also discussed. The results are expected to enrich ourunderstanding of the chemistry of the simplest C3-radical in both combustion andinterstellar processes.
2. Reactions of the carbon-chain radicals are of great importance in the combustionand astrophysical processes. The kinetics of the butadiynyl radical, C4H, has receivedrecent attention. While there has been sufficient knowledge concerning the oxidationof the ethynyl radical, C2H, oxidation of the higher even-numbered members C2nH(n>1) is hardly known. In this work, to enrich the C4H-chemistry, we report the firststudy of the oxidation mechanism of C4H. At theCCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level, the potential energysurface survey is presented covering various product channels P1(CO+HC3O),P2(C3H+CO2), P3(HCO+C3O), P4(HC4O+3O) and P5(OH+C4O) accompanied by themaster equation rate constant calculations. Despite the similarity in the potentialenergy surface, the kinetics of C4H+3O2differs dramatically from that of theanalogous C2H+3O2reaction. For the C4H+3O2reaction, the O-abstraction productP4(HC4O+3O) is almost the exclusive product, whereas the lowest C,O-exchangeproduct P1(CO+HC3O) and other products have little importance. By contrast, theC2H+3O2reaction favors the C,O-exchange product HCO+CO. Being overallbarrierless and mainly associated with the molecular→atomic oxygen conversion, theC4H+3O2reaction should play an important role in the soot formation and interstellarchemistry where C4H is involved.
3. To further help understand the reaction properties of the long carbon chainradicals, we report the first theoretical survey of the l-C5H+O2and l-C6H+O2 reactions at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level. The carbontransfer was found to be the main pathway in the l-C5H+O2reaction, giving the mainproduct P2(CO2+C4H). Yet, the case is a little different for l-C6H+O2. The energybarrier between the C,O-exchange (resulting in P1(CO+HC5O)) and the oxygentransfer (resulting in P3(3O+HC6O)) is only0.1kcal/mol, indicative of theirco-predominance. The present results were compared with the shorter l-CnH radicalswith O2. It’s easy to conclude: when the l-C2n+1H radicals react with oxygen, the mainpathway should be the C-trance process, with one main product l-C2nH+CO2, but thatis a little complex for the reactions of l-C2nH with O2.
4. Silicon-methylidyne (SiCH) radical is considered to be important both as anastrophysical molecular and as the prototypical organosilicon compound. Severaltheoretical studies on various aspects of SiCH structure and spectroscopy have beenreported. The studies on the ground-state structure and the possibility of isomerizationin early years showing that SiCH(2Π) is the global minimum, with CSiH ca.50kcal/mol higher in energy. An investigation of the laser-induced fluorescence (LIF)spectra of SiCH and SiCD showed that the radical has a1.693SiC double bond inground state and a1.612triple bond in the excited state. We gave the firstdiscussion on the reaction of SiCH+O2using density functional theory. At theCCSD(T)/aug-cc-pVTZ//B3LYP/6-311++G(d,p)+ZPVE level, we found28isomersin the [SiCHO2] system. Based on these isomers we constructed the PES of the SiCH+O2reaction, and found the most feasible pathway is a multi-step isomerisation of1SiC(H)OO to5SiOC(H)O and the dissociation of5to P1(HCO+SiO). A minorthermodynamically pathway is R→1→2→3→6→8→P2(HSi+CO2). It’snoticeable that the two pieces of P1are both important interstellar molecules. So ourresults may be a key evidence to confirm the existence of SiCH radical in the outerspace for the future.
引文
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