DOI: 10.1016/j.tet.2009.05.017

Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene

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.