A computational comparison into the cation–π interaction and its effect on the intramolecular hydrogen bond in the different complexes of ۵-Aminosalicylic acid with its thio analogous
محل انتشار: مقالات مروری و پژوهشی شیمی، دوره: 7، شماره: 1
سال انتشار: 1403
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 85
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شناسه ملی سند علمی:
JR_CHRL-7-1_001
تاریخ نمایه سازی: 27 بهمن 1402
چکیده مقاله:
The effects of non-covalent interactions on the strength and nature of the ۵-Aminosalicylic acid complexes and its thio analogous are investigated at the ωB۹۷XD/۶-۳۱۱++G(d,p) level of theory. The atoms in molecules and the natural bond orbital analyses are applied for a better understanding of these interactions. The results show that the cation-π interactions in the monovalent complexes have a stronger influence on the HB strength with respect to those in the divalent complexes. The replacement of oxygen by sulfur atoms increases the hydrogen bond strength in the complexes. Based on the molecular orbital data, the Li+ complexes with the larger energy gap are more stable and harder, while the Mg۲+ complexes with the lower energy gap are more reactive and thus softer.
کلیدواژه ها:
نویسندگان
Manal Morad Karim
College of Dentistry, National University of Science and Technology, Dhi Qar, Iraq
Nada Othman Kattab
Department of Radiology & Sonar Techniques, Al-Noor University College, Nineveh, Iraq
Hala Bahir
Medical technical college, Al-Farahidi University, Iraq
Ayat Hussein Adhab
Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq
Azadeh Khanmohammadi
Department of Chemistry, Payame Noor University (PNU), P.O.Box ۱۹۳۹۵-۴۶۹۷, Tehran, Iran