In Quest of Strong Be–Ng Bonds among the Neutral Ng–Be Complexes

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• 作者：Sudip Pan ; Diego Moreno ; José Luis Cabellos ; Jonathan Romero ; Andres Reyes ; Gabriel Merino ; Pratim K. Chattaraj
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：January 16, 2014
• 年：2014
• 卷：118
• 期：2
• 页码：487-494
• 全文大小：402K
• ISSN：1520-5215

文摘

The global minimum geometries of BeCN₂ and BeNBO are linear BeN鈥揅N and BeN鈥揃O, respectively. The Be center of BeCN₂ binds He with the highest Be鈥揌e dissociation energy among the studied neutral He鈥揃e 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. 螖G values for the formation of NgBeCN₂/NgBeNBO (Ng = Ar鈥揜n) 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.