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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)
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Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au)

机译：贵族气体插入金属乙酰氨酸（金属= Cu，Ag，Au）

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摘要

Metal acetylides (MCCH, M = Cu, Ag, Au) were already experimentally detected in molecular form. Herein, we investigate the possibility of noble gas (Ng) insertion within the C-H bond of MCCH and their stability is compared with those of the reported MNgCCH and HCCNgH molecules. Our coupled-cluster-level computations show that MCCNgH (Ng = Kr, Xe, Rn) systems are local minima on the corresponding potential energy surfaces, whereas their lighter analogues do not remain in the chemically bound form. Further, their stability is analyzed with respect to all possible dissociation channels. The most favorable dissociation channel leads to the formation of free Ng and MCCH. However, there exists a high free energy barrier (29.3-46.9 kcal/mol) to hinder the dissociation. The other competitive processes against their stability include two-body and three-body neutral dissociation channels, MCCNgH - MCC + NgH and MCCNgH - MCC + Ng + H, respectively, which are slightly exergonic in nature at 298 K for Ng = Kr, Xe and M = Cu, Ag, and for AuCCKrH. However, the Xe analogues for Cu and Ag and AuCCKrH would be viable at a lower temperature. AuCCNgH (Ng = Kr-Rn) molecules are the best candidates for experimental realization, since they have higher dissociation energy values and higher kinetic protection in the case of feasible dissociation channels compared to the Cu and Ag systems. A detailed bonding analysis indicates that the Ng-H bonds are genuine covalent bonds and there is also a substantial covalent character in Ng-C contacts of these molecules. Moreover, the possibility of insertion of two Xe atoms in AuCCH resulting in AuXeCCXeH and the stability of XeAuXeCCXeH are also tested herein.
机译：已经通过分子形式实验地检测到金属乙酰乙酰（MCCH，M = Cu，Ag，Au）。在此，我们研究了在MCCH的C-H键内插入的贵气（NG）插入的可能性，并且将它们的稳定性与报告的Mngcch和HCCNGH分子进行比较。我们的耦合簇级别计算表明，MCCNGH（NG = KR，XE，RN）系统是相应电位能量表面上的局部最小值，而它们的较轻的类似物不会保持在化学束缚形式中。此外，关于所有可能的解离通道分析它们的稳定性。最有利的解离通道导致Free Ng和MCCH的形成。然而，存在高的自由能屏障（29.3-46.9 kcal / mol），以阻止解离。其他竞争流程稳定性包括双体和三体中性解离通道，Mccngh - ＆ mcc + ngh和mccngh - ＆分别在298K对于Ng = Kr，Xe和M = Cu，Ag和Aucckrh的298k分别在298k中分别略微出汗的+ ng + h。然而，用于Cu和Ag和Aucckrh的XE类似物在较低温度下可行。 AUCCNGH（NG = KR-RN）分子是实验性实现的最佳候选者，因为与CU和AG系统相比，它们在可行的解离通道的情况下具有更高的离解能值和更高的动力学保护。详细的键合分析表明，Ng-H键是真正的共价键，并且在这些分子的Ng-C触点中也存在大量的共价特征。此外，本文还测试了在烟灰中插入烟灰中的两个Xe原子的可能性以及Xeaxeccxeh的稳定性。

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