Low-energy barrier B-4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study

Authors
Minyaev, RM Minkin, VI Gribanova, TN Starikov, AG
Citation
Rm. Minyaev et al., Low-energy barrier B-4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study, MENDELEEV C, (4), 2001, pp. 132-134
Citations number
14
Categorie Soggetti
Chemistry
Journal title
MENDELEEV COMMUNICATIONS
ISSN journal
09599436 → ACNP
Issue
4
Year of publication
2001
Pages
132 - 134
Database
ISI
SICI code
0959-9436(200107/08):4<132:LBBRPR>2.0.ZU;2-K
Abstract
The ab initio [MP2(fu)/6-311+G**] and DFT (B3LYP/6-311+G**) calculations pr edict stable structures of closo-diazaboranes 1,6-N2B4H4 and 1,2-N2B4H4, wi th the low-energy barrier B-4 ring puckering rearrangement occurring in the 1,6-N2B4H4 stable structure.