پديدآورندگان :
Mohammadi Denyani Ahmad Department of Chemistry, Amirkabir University of Technology, P.O. Box: 15875-4413, Tehran, Iran , Shariatinia Zahra Department of Chemistry, Amirkabir University of Technology, P.O. Box: 15875-4413, Tehran, Iran , Ahmadi Zahed Department of Chemistry, Amirkabir University of Technology, P.O. Box: 15875-4413, Tehran, Iran , Afshar Taromi Faramarz Department of Chemistry, Amirkabir University of Technology, P.O. Box: 15875-4413, Tehran, Iran
كليدواژه :
QTAIM analysis , DFT calculation , Hydrogen bonding , Antihypertensive drug , Exergonic interaction
چكيده فارسي :
The quantum theory of atoms in molecule (QTAIM) analyses were 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 was used to optimize the structures. It was found that complex 1 is much more stable than complex 2 because the ΔE(H-bonding) is greater for 1. The hydrogen bonding formations in both complexes 1 and 2 are exergonic interactions because the ΔG(H-bonding) are negative meaning they are spontaneous intereactions. The ΔH(H-bonding) values are negative indicating the exothermic nature of these H-bonds. According to the results, it is suggested that complex 1 with a much higher ΔE(H-bonding) can possibly be more appropriately formed compared with complex 2. The QTAIM analysis revealed that there are intramolecular electrostatic C-H…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
