ACOMPARATIVE STUDY OF INTRAMOLECULAR HYDROGEN BONDS O-H…O IN THE TETRAHYDROXYANTHRAQUINONE AND ITS DERIVATIVES

Anthraquinone (AQ) is a simple model for an important group of compounds. These are biologically active pigments obtainable from natural sources. AQ derivatives show a variety of biological activities such as antitumor and antiviral activity, wound healing, antimicrobial and antithrombotic properties. Differing in chemical structures, cytotoxic, and anti-cancer activity of this group of compounds is the main reason for extensive study on the structure and properties of AQ derivatives. In this research the hydrogen bond strength of two derivatives of anthraquinone have been investigated by means of density functional theory (DFT) calculations. In addition, the geometry was optimized at the B3LYP level, using 6-311++G**basis set.