| Autor: |
Alsadun NS; Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia., Alfadil AA; Department of Chemistry, College of Science, Sultan Qaboos University, P.O. Box 36, Al-Khoud 123, Oman.; Department of Chemistry, Faculty of Science, University of Khartoum, Khartoum 11114, Sudan.; Department of Scientific Laboratories, College of Science, Sudan University of Science and Technology, Khartoum 11115, Sudan., Elbashir AA; Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia.; Department of Chemistry, Faculty of Science, University of Khartoum, Khartoum 11114, Sudan., Suliman FO; Department of Chemistry, College of Science, Sultan Qaboos University, P.O. Box 36, Al-Khoud 123, Oman., Ali Omar MM; Central Laboratory, Department of Chemistry, Ministry of Higher Education & Scientific Research, Khartoum 7099, Sudan., Ahmed AY; Department of Chemistry, College of Science, King Faisal University, Al-Ahsa 31982, Saudi Arabia. |
| Abstrakt: |
In aqueous and solid media, 2-HP-β/γ-CD inclusion complexes with poly aromatic hydrocarbon (PAH) Phenanthrene (PHN), Anthracene (ANT), Benz(a)pyrene (BaP), and Fluoranthene (FLT) were investigated for the first time. The inclusion complexes were characterized and investigated using fluorescence and 1 HNMR spectroscopy. The most prevalent complexes consisting of both guests and hosts were those with a 1:1 guest-to-host ratio. The stability constants for the complexes of PHN with 2-HP-β-CD and 2-HP-γ-CD were 85 ± 12 M -1 and 49 ± 29 M -1 , respectively. Moreover, the stability constants were found to be 502 ± 46 M -1 and 289 ± 44 M -1 for the complexes of ANT with both hosts. The stability constants for the complexes of BaP with 2-HP-β-CD and 2-HP-γ-CD were (1.5 ± 0.02) × 10 3 M -1 and (9.41 ± 0.03) × 10 3 M -1 , respectively. The stability constant for the complexes of FLT with 2-HP-β-CD was (1.06 ± 0.06) × 10 3 M -1 . However, FLT was observed to form a weak complex with 2-HP-γ-CD. Molecular dynamic (MD) simulations were used to investigate the mechanism and mode of inclusion processes, and to monitor the atomic-level stability of these complexes. The analysis of MD trajectories demonstrated that all guests formed stable inclusion complexes with both hosts throughout the duration of the simulation time, confirming the experimental findings. However, the flexible Hydroxypropyl arms prevented the PAHs from being encapsulated within the cavity; however, a stable exclusion complex was observed. The main forces that influenced the complexation included van der Waals interactions, hydrophobic forces, and C-H⋯π interaction, which contribute to the stability of these complexes. |
