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Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6
The facile synthesis and spectroscopic identification of previously unreported hexanitrogen C2h-N6 is described, representing experimentally realized neutral molecular nitrogen allotropes beyond N2 that exhibit unexpected stability.
The reactions were conducted in either a quartz tube or a U-trap by flowing gaseous Cl 2 through solid AgN 3 under reduced pressure at room temperature (see the ‘Synthesis details’ section in Methods and Supplementary Fig. Experimental difference UV-Vis spectrum reflecting changes following 4 min of 436 nm irradiation of the reaction products of Br 2 with AgN 3 in argon at 10 K. Inset, computed [TD-B3LYP/def2-TZVP] electronic transitions for N 6 and molecular orbitals involved. These conclusions are supported by natural bond orbital computations, which indicate that the terminal nitrogen atoms are electronically neutral, whereas small positive and negative charges are located at N 2 and N 5(+0.2 e) as well as on N 3 and N 4(−0.2 e), respectively (Fig.
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