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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.
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]
Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: 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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  Data: <searchLink fieldCode="AR" term="%22Chacko%2C+Akash%22">Chacko, Akash</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yuvaraj%2C+Munivel%22">Yuvaraj, Munivel</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chithra%2C+Kasi%22">Chithra, Kasi</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Panneerselvam%2C+Murugesan%22">Panneerselvam, Murugesan</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Costa%2C+Luciano+T%2E%22">Costa, Luciano T.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jaccob%2C+Madhavan%22">Jaccob, Madhavan</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kannappan%2C+Venu%22">Kannappan, Venu</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Baskar%2C+Arulanandu+Justin+Adaikala%22">Baskar, Arulanandu Justin Adaikala</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> justinbaskar@gmail.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Molecular+Physics%22">Molecular Physics</searchLink>. Mar2026, Vol. 124 Issue 6, p1-19. 19p.
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  Data: <searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Acetophenone%22">Acetophenone</searchLink><br /><searchLink fieldCode="DE" term="%22Hexane%22">Hexane</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+spectroscopy%22">Infrared spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Ultrasonic+measurement%22">Ultrasonic measurement</searchLink><br /><searchLink fieldCode="DE" term="%22Ultraviolet-visible+spectroscopy%22">Ultraviolet-visible spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+properties%22">Chemical properties</searchLink>
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  Data: 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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Molecular Physics is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1080/00268976.2025.2564252
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      – Code: eng
        Text: English
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      – SubjectFull: Hydrogen bonding
        Type: general
      – SubjectFull: Acetophenone
        Type: general
      – SubjectFull: Hexane
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      – SubjectFull: Infrared spectroscopy
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      – SubjectFull: Ultrasonic measurement
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      – SubjectFull: Ultraviolet-visible spectroscopy
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      – SubjectFull: Density functional theory
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      – SubjectFull: Chemical properties
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      – TitleFull: 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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              M: 03
              Text: Mar2026
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              Y: 2026
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