R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov, “Low-energy barrier B4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study”, Mendeleev Commun., 2001, Volume 11, Issue 4,Pages 132

This article is cited in 7 papers

Low-energy barrier B₄ ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study

R. M. Minyaev, V. I. Minkin, T. N. Gribanova, A. G. Starikov

Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation

Abstract: The ab initio [MP2(fu)/6-311+G**] and DFT (B3LYP/6-311+G**) calculations predict stable structures of closo-diazaboranes 1,6-N₂B₄H₄ and 1,2-N₂B₄H₄, with the low-energy barrier B₄ ring puckering rearrangement occurring in the 1,6-N₂B₄H₄ stable structure.

Language: English

DOI: 10.1070/MC2001v011n04ABEH001475