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J Mol Model. 2013 Dec;19(12):5523-32. doi: 10.1007/s00894-013-2052-0. Epub 2013 Nov 19.

A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes.

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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, chlai125@csmu.edu.tw.

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 Hâ‚‚ is more endothermic for diamidocarbenes than for diaminocarbenes.

PMID:
24248914
DOI:
10.1007/s00894-013-2052-0
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