DFT computations on the Hydrogen Bonding Interactions Between Ethylene Glycol and Hydrochlorothiazide

The DFT approach at the B3LYP/6-31+G* level of theory was performed to optimize the hydrogen bonding interactions were investigated between an antihypertensive drug (hydrochlorothiazide) and ethylene glycol as a drug carrier in water by Gaussian program. It was found that complex 2 is more stable than complex 1 because the .E(H-bonding) is more positive for 1. Both of the hydrogen bonding formations in complexes 1 and 2 are endergonic interactions because the .G(H-bonding) > 0 that means they are non-spontaneous interactions. The .H(H-bonding) values are also positive reflecting the formation of these H-bondings are endothermic.

کلیدواژه ها:

DFT calculation ، Hydrogen bonding ، Antihypertensive drug ، Solvent effect