توجه: محتویات این صفحه به صورت خودکار پردازش شده و مقاله‌های نویسندگانی با تشابه اسمی، همگی در بخش یکسان نمایش داده می‌شوند.
۱The QTAIM Analysis of the Hydrogen Bonded Structures Between Ethylene Glycol and Hydrochlorothiazide Drug
اطلاعات انتشار: پانزدهمین کنگره ملی مهندسی شیمی ایران، سال
تعداد صفحات: ۴
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<\div>

۲DFT computations on the Hydrogen Bonding Interactions Between Ethylene Glycol and Hydrochlorothiazide
اطلاعات انتشار: دومین همایش ملی پژوهش های کاربردی در علوم شیمی، زیست شناسی و زمین شناسی، سال
تعداد صفحات: ۴
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.<\div>

۳Solution State QTAIM Analyses on the Interactions Between Ethylene Glycol and Hydrochlorothiazide Drug
اطلاعات انتشار: دومین همایش ملی پژوهش های کاربردی در علوم شیمی، زیست شناسی و زمین شناسی، سال
تعداد صفحات: ۴
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.<\div>
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