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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >SiC_3N:A Promising Interstellar Molecule with Stable Cyclic Isomers
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SiC_3N:A Promising Interstellar Molecule with Stable Cyclic Isomers

机译：SiC_3N：具有稳定环状异构体的有希望的星际分子

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摘要

The potential energy surface of SiCaN is investigated at various levels.A total of 33 isomers are located connected by 44 interconversion transition states.At the CCSD(T)/6-311G(2d)//B3LYP/6-311G(d)level,the lowest lying isomer is linear SiCCCN with a ~2II electronic state whose structure mainly resonates between centre dot|Si-C=C-C=N| and |Si=C=C'-C=N|.The chainlike low-energy structures SiCCNC(25.0 kcal/mol),SiNCCC(33.9 kcal/mol),CCSiCN(42.9 kcal/mol),and CCSiNC(45.7 kcaVmol)possess large kinetic stability also.Another two kinetically very stable three-membered-ring structures with ~2A'electronic states are located,i.e.,CN-cCCSi(33.2 kcal/mol)and CN-cSiCC(40.7 kcal/mol),with a kinetic stability of 40.3 and 128.4 kcal/mol,respectively.Except for CN-cSiCC,other isomers mentioned above contain conjugative or hyperconjugative multiple bonding.Among the SiC_nN series,SiCsN may be the first radical with stable cyclic isomers that can be detected in interstellar space.For the relevant structures,the higher level CCSD-(T)/6-311+G(2df)//QCISD/6-311G(d)and CASPT2(13,13)/6-311G(2df)//CASSCF(13,13)/6-311G(2df)calculations are performed to obtain more reliable structures,relative energies,vibrational spectra,dipole moments,and rotational constants.The similarities and discrepancies of SiCaN,analogous C4N and SiC_nN series,i.e.,SiCN and SiC_2N,are compared and analyzed.
机译：对SiCaN的势能面进行了不同程度的研究，共有33个异构体通过44个相互转换跃迁态连接在一起，处于CCSD（T）/ 6-311G（2d）// B3LYP / 6-311G（d）的水平，最低的异构体是具有〜2II电子态的线性SiCCCN，其结构主要在中心点| Si-C = CC = N |之间共振。和| Si = C = C'-C = N |。链状低能结构SiCCNC（25.0 kcal / mol），SiNCCC（33.9 kcal / mol），CCSiCN（42.9 kcal / mol）和CCSiNC（45.7 kcaVmol）还具有较大的动力学稳定性。另外还有两个动力学上非常稳定的具有〜2A'电子态的三元环结构，即CN-cCCSi（33.2 kcal / mol）和CN-cSiCC（40.7 kcal / mol），具有动力学稳定性分别为40.3和128.4 kcal / mol。除了CN-cSiCC以外，上述其他异构体还具有共轭或超共轭多重键合。在SiC_nN系列中，SiCsN可能是星际中第一个具有稳定环状异构体的自由基。对于相关结构，较高级别的CCSD-（T）/ 6-311 + G（2df）// QCISD / 6-311G（d）和CASPT2（13,13）/ 6-311G（2df）//进行CASSCF（13,13）/ 6-311G（2df）计算以获得更可靠的结构，相对能量，振动谱，偶极矩和旋转常数.SiCaN，类似的C4N和SiC_nN系列的相似性和差异，即对SiCN和SiC_2N进行了比较分析。

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