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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of Potential Energy Surfaces for N_(12) Clusters
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Theoretical Study of Potential Energy Surfaces for N_(12) Clusters

机译：N_（12）团簇的势能面的理论研究

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摘要

Two new isomers of N_(12) clusters were reported in addition to the four isomers previously studied. The decomposition pathways of these six N_(12) isomers were studied by using the density functional theory (DFT) method at the B3LYP/6-31G~* level. Relative energies were further calculated at the B3LYP/6-311 + G(3df, 2p)//B3LYP/6-31G~* level. DFT predicts that the dissociation of diazobispentazole proceeds via ring breaking and the barrier height is only 4.0 kcal/mol at the B3LYP/6-311 + G(3df, 2p)//B3LYP/6-31G~* level. The dissociation reaction of N_(12) consisting of an aromatic N_5 ring and a N_7 open chain prefers ring breaking, at a cost of 9.2 kcal/mol, to breaking a bond in the side chain. For open-chain N_(12) (C_(2h)) isomer, the B3LYP/6-311 + G(3df, 2p)//B3LYP/6-31G~* barrier height for the N_2 elimination reaction is 14.5 kcal/mol. As for the cyclic and cagelike isomers, their decomposition barrier heights are all much lower than 10 kcal/mol. From the results presented here, it seems that these six isomers are not kinetically stable enough because of their lower barrier heights of decomposition.
机译：除先前研究的四个异构体外，还报告了N_（12）簇的两个新异构体。利用密度泛函理论（DFT）方法在B3LYP / 6-31G〜*水平上研究了这六个N_（12）异构体的分解途径。进一步计算出B3LYP / 6-311 + G（3df，2p）// B3LYP / 6-31G〜*的相对能量。 DFT预测重氮双戊唑的解离是通过环断裂进行的，并且在B3LYP / 6-311 + G（3df，2p）// B3LYP / 6-31G〜*的水平下，势垒高度仅为4.0 kcal / mol。由芳族N_5环和N_7开链组成的N_（12）的解离反应优选以9.2kcal / mol的成本进行环断裂而不是侧链上的键断裂。对于开链N_（12）（C_（2h））异构体，N_2消除反应的B3LYP / 6-311 + G（3df，2p）// B3LYP / 6-31G〜*势垒高度为14.5 kcal / mol 。至于环状和笼状异构体，它们的分解势垒高度都远低于10 kcal / mol。从这里给出的结果来看，这六个异构体似乎由于其较低的分解势垒高度而在动力学上不够稳定。

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