Structural effects of hydrogen bond donors on the stability of the hydrogen-bonded complexes of acetophenone in n-hexane at 303K: ultrasonic, spectroscopic and DFT investigations.
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| Title: | Structural effects of hydrogen bond donors on the stability of the hydrogen-bonded complexes of acetophenone in n-hexane at 303K: ultrasonic, spectroscopic and DFT investigations. |
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| Authors: | Chacko, Akash1 (AUTHOR), Yuvaraj, Munivel1 (AUTHOR), Chithra, Kasi2 (AUTHOR), Panneerselvam, Murugesan3 (AUTHOR), Costa, Luciano T.3 (AUTHOR), Jaccob, Madhavan4 (AUTHOR), Kannappan, Venu5 (AUTHOR), Baskar, Arulanandu Justin Adaikala1 (AUTHOR) justinbaskar@gmail.com |
| Source: | Molecular Physics. Mar2026, Vol. 124 Issue 6, p1-19. 19p. |
| Subjects: | Hydrogen bonding, Acetophenone, Hexane, Infrared spectroscopy, Ultrasonic measurement, Ultraviolet-visible spectroscopy, Density functional theory, Chemical properties |
| Abstract: | The existence of intermolecular hydrogen bonding between acetophenone (ACE) (H-Bond Acceptor) and four organic compounds, namely, phenol (PHE), aniline (ANI), cyclohexanol (CHL) and cyclohexylamine (CHA), (H-Bond Donors) was investigated in n-hexane medium at 303 K through the ultrasonic, UV-Visible and IR spectral and computational DFT and NCI methods. The formation and stability constants (K) of the four complexes were determined by experimental methods. The trend in the K values shows that the structure of HBD influences the strength of the H-bond. Theoretical analyses reveal that the strength and stability of the complexes follow the order ACE-PHE > ACE-ANI > ACE-CHL > ACE-CHA. The stability of the complex ACE-PHE is attributed to stronger hydrogen bonding interactions, significantly influenced by an adjacent aromatic ring. The theoretical findings agree well with experimental observations and show the critical role of molecular structure in governing the NCI strength. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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