Investigating Intramolecular Hydrogen Bonding of Triketone Compounds with N and SHeteroatoms

In the current study, the intramolecular hydrogen bonds of triketone compounds in the vicinity ofheteroatoms in ++G**۳۱۱-۶ system have been investigated. Bader's quantum theory of atoms in molecules(QTAIM) was also applied here to get more details about the nature of hydrogen bonds using the AIM program.Correlations between hydrogen bond strength and different parameters were also analyzed. Also, a comparisonfor electron delocalization in systems containing O, N, and S heteroatoms is presented.

کلیدواژه ها:

Destabilization of π electron ، heteroatom ، AIM ، triketone ، theoretical methods