Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study
作者： Lihong Tang , Shuangyou Bao , Jinhui Peng , Kai Li , Ping Ning
DOI: 10.1016/J.CPLETT.2015.09.019
关键词: Transition metal 、 Paddle wheel 、 Aromaticity 、 Computational chemistry 、 Atom 、 Molecular orbital 、 Crystallography 、 Chemistry 、 Antibonding molecular orbital 、 Ionic bonding 、 Delocalized electron
摘要: Abstract Theoretical studies examining a series of binuclear transition metal pentazolides Rh2(N5)4 predict paddle wheel type structures with very short metal–metal distances. Natural bonding orbital analysis indicated that the between atom and five-membered ring is predominantly ionic for species, high-order multiple exists two atoms. In addition, presence delocalized π plays an important role in stabilization Rh2(N5)4. Nucleus independent chemical shift values confirm planar N5− exhibits aromaticity. The dissociation energies into mononuclear fragments are predicted
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