| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5226238 | Tetrahedron | 2009 | 7 Pages |
Abstract
A theoretical study of the properties of the isolated 3a,6a-diazapentalene by means of DFT, B3LYP/6-311++G(d,p) and ab initio methods, MP2/6-311++G(d,p), has been carried out. In addition, the complexes formed with hydrogen bond donor, acceptors, cations, and anions have been studied and analyzed. Ring opening into 1,5-diazocine as well as basicity and acidity properties of 3a,6a-diazapentalene have been explored. Their ability to form HB complexes and the complexes formed with anions and cations have been studied.
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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Ibon Alkorta, Fernando Blanco, José Elguero,