1. School of Applied Chemistry and Department of Medical Education, Chung Shan Medical University, No.110, Sec. 1, Jianguo N. Rd, Taichung City, 40201, Taiwan, Republic of China
Abstract:
The hybrid-meta GGA DFT functional M06-2X was used to examine the potential of N,N′-diamidocarbenes for use as hydrogen storage materials. We previously discovered that borylene, which is isoelectronic with an Arduengo-type carbene, was a suitable candidate for a hydrogen storage material. We compared the capabilities of N,N′-diamidocarbenes and N-heterocyclic carbenes as hydrogen storage materials. The results indicate that diamidocarbenes are not suitable hydrogen storage materials because the removal of H2 is more endothermic for diamidocarbenes than for diaminocarbenes.
Figure
The structures of the five-, six-, and seven-membered diamidocarbenes