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Structure and stability of closo-BnHn−2(CO)2 (n = 5–12) |
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| Authors: | Xiao-Fang Qin Hai-Shun Wu Haijun Jiao |
| Affiliation: | aState Key Laboratory of Coal Conversion, Institute of Coal chemistry, Chinese Academy of Sciences, Taiyuan 030001, China bSchool of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, China cLeibniz-Institut für Katalyse e.V. an der Universität Rostock, Albert-Einstein-Strasse 29a, 18059 Rostock, Germany |
| Abstract: | Closo-BnHn−2(CO)2 (n = 5–12), isolobal analogues of closo-C2Bn−2Hn, have been investigated at the B3LYP/6-311+G**density functional level of theory. The most stable isomers of closo-BnHn−2(CO)2 are similar to those of closo-C2Bn−2Hn in geometric patterns apart from closo-B6H4(CO)2, and closo-BnHn−2(CO)2 is much less strained than closo-C2Bn−2Hn. Energetic analysis identifies closo-B6H4(CO)2, closo-B12H10(CO)2 and closo-B10H8(CO)2 to be most stable, of which the latter two cages have been prepared experimentally. On the basis of the negative and rather large nucleus independent chemical shifts (NICS), closo-BnHn−2(CO)2 are aromatic. To aid further experimental study, the CO stretching frequencies have been computed. |
| Keywords: | DFT BCO closo-cages NICS Aromaticity |
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