title: A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes.
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.
authors.affiliation: 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, chlai125@csmu.edu.tw.
authors.forename: Chin Hung
authors.initials: CH
authors.lastname: Lai