Solution State QTAIM Analyses on the Interactions Between Ethylene Glycol and Hydrochlorothiazide Drug

The quantum theory of atoms in molecule (QTAIM) analysis was performed on the two optimized hydrogen bonded structures formed between an antihypertensive drug (hydrochlorothiazide) and ethylene glycol as a drug carrier. The DFT computations at the B3LYP/6-31+G* level of theory in the water solution was used to optimize the structures. It was found that complex 2 is much more stable than complex 1 because the 2E(Hbonding) is more negative for 2. The QTAIM analysis revealed that there are intramolecular electrostatic CH… O=S, Cl…NH2 and Cl…O=S interactions as well as a six-membered ring formed by two strong intermolecular O-H…O=S and N-H…O-C hydrogen bonds in 1. The QTAIM graph of complex 2 shows two intramolecular C-H…O=S and Cl…O=S interactions together with a six-membered ring formed by the formation of two strong intermolecular hydrogen bonds including C-H…O-C and N-H…O-C hydrogen bonds.

کلیدواژه ها:

QTAIM analysis ، Hydrogen bonding ، DFT calculation ، Water solvent