Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology , Kharagpur 721302, India.
J Phys Chem A. 2014 Jan 16;118(2):487-94. doi: 10.1021/jp409941v. Epub 2013 Nov 20.
The global minimum geometries of BeCN2 and BeNBO are linear BeN-CN and BeN-BO, respectively. The Be center of BeCN2 binds He with the highest Be-He dissociation energy among the studied neutral He-Be complexes. In addition, BeCN2 can be further tuned as a better noble gas trapper by attaching it with any electron-withdrawing group. Taking BeO, BeS, BeNH, BeNBO, and BeCN2 systems, the study at the CCSD(T)/def2-TZVP level of theory also shows that both BeCN2 and BeNBO systems have higher noble gas binding ability than those related reported systems. ΔG values for the formation of NgBeCN2/NgBeNBO (Ng = Ar-Rn) are negative at room temperature (298 K), whereas the same becomes negative at low temperature for Ng = He and Ne. The polarization plus the charge transfer is the dominating term in the interaction energy.
BeCN2 和 BeNBO 的全球最小几何形状分别为线性 BeN-CN 和 BeN-BO。Be 中心的 BeCN2 与研究的中性 He-Be 配合物相比，具有最高的 Be-He 离解能。此外，通过将 BeCN2 与任何吸电子基团结合，可以进一步将其调谐为更好的稀有气体捕获剂。以 BeO、BeS、BeNH、BeNBO 和 BeCN2 体系为例，在 CCSD(T)/def2-TZVP 理论水平上的研究还表明，BeCN2 和 BeNBO 体系的稀有气体结合能力均高于相关报道的体系。室温（298 K）下 NgBeCN2/NgBeNBO（Ng = Ar-Rn）形成的ΔG 值为负，而对于 Ng = He 和 Ne，低温下则变为负。极化加上电荷转移是相互作用能中的主导项。
