Theoretical Investigation of Anion Recognition via Hydrogen and Halogen Bonding with Amide Derivative Receptors
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Abstract
This research investigates structural, energetic, thermodynamic and electronic properties of complexation between 7 amide derivative receptors (R1-R7) and halide ions including fluoride, chloride, and bromide ions using the density functional theory at B3LYP/6-31(d,p) level of theory. The results show that receptors and halide ions form complexes through hydrogen bond augmented with halogen bond. The complexes’ formation is a spontaneous exothermic reaction. The stability of the complexes between R1-R7 receptors and halide ions follows the order as F- > Cl- > Br-. Fluoride ion has the strongest binding with all of the receptors due to its high basicity. The highest stability complex is R5/F- with binding energy of -151.39 kcal/mol. Moreover, the Gibbs free energy change of this complex has the highest value of -142.30 kcal/mol. This complex is formed via 3 hydrogen bonds and 2 halogen bonds.
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บทความที่ได้รับการตีพิมพ์เป็นลิขสิทธิ์ของ วารสารวิทยาศาสตร์และเทคโนโลยี มหาวิทยาลัยอุบลราชธานี
ข้อความที่ปรากฏในบทความแต่ละเรื่องในวารสารวิชาการเล่มนี้เป็นความคิดเห็นส่วนตัวของผู้เขียนแต่ละท่านไม่เกี่ยวข้องกับมหาวิทยาลัยอุบลราชธานี และคณาจารย์ท่านอื่นๆในมหาวิทยาลัยฯ แต่อย่างใด ความรับผิดชอบองค์ประกอบทั้งหมดของบทความแต่ละเรื่องเป็นของผู้เขียนแต่ละท่าน หากมีความผิดพลาดใดๆ ผู้เขียนแต่ละท่านจะรับผิดชอบบทความของตนเองแต่ผู้เดียว
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