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Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid.

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Title: Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid.
Authors: Buragohain, Haimyapriya1 (AUTHOR), Kumar, Vinod2 (AUTHOR), Deka, Ramesh C.1 (AUTHOR) rcdekatu@gmail.com, Talukdar, Kaushik3,4 (AUTHOR) talukdar.kaushik7970@gmail.com
Source: International Journal of Quantum Chemistry. 4/5/2026, Vol. 126 Issue 7, p1-12. 12p.
Subjects: Formic acid, Heterocyclic compounds, Atoms in molecules theory, Quantum chemistry, Computational chemistry, Hydrogen bonding, Intermolecular forces
Abstract: We employ various electronic structure methods to explore the noncovalent interactions in the formic acid (FA)–aromatic heterocycle (ZC4H4, where ZO, S and Se) dimers. The interaction energy (Eint) of these dimeric complexes is calculated within the supermolecular approach and the symmetry‐adapted perturbation theory (SAPT). We also investigate the effects of electron correlation and basis set size on the computation of Eint. Our study reveals that furan (OC4H4) prefers to interact with formic acid via the nonbonding electron of the O atom, whereas thiophene (SC4H4) and selenophene (SeC4H4) do the same via π‐electrons. Although there is an interplay of charge transfer from the nonbonding‐ and π‐orbital of the aromatic heterocycle moieties to the antibonding orbital of the OH bond in the formic acid, the complexes are primarily stabilized by electrostatic and dispersion forces. The quantum theory of atoms in molecule (QTAIM) analysis further confirms that these complexes involve closed‐shell interactions, particularly moderate‐strength hydrogen bonding. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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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DbLabel: Engineering Source
An: 192765143
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  Data: Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid.
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  Data: <searchLink fieldCode="AR" term="%22Buragohain%2C+Haimyapriya%22">Buragohain, Haimyapriya</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kumar%2C+Vinod%22">Kumar, Vinod</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Deka%2C+Ramesh+C%2E%22">Deka, Ramesh C.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> rcdekatu@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Talukdar%2C+Kaushik%22">Talukdar, Kaushik</searchLink><relatesTo>3,4</relatesTo> (AUTHOR)<i> talukdar.kaushik7970@gmail.com</i>
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. 4/5/2026, Vol. 126 Issue 7, p1-12. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Formic+acid%22">Formic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Heterocyclic+compounds%22">Heterocyclic compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Atoms+in+molecules+theory%22">Atoms in molecules theory</searchLink><br /><searchLink fieldCode="DE" term="%22Quantum+chemistry%22">Quantum chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Intermolecular+forces%22">Intermolecular forces</searchLink>
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  Data: We employ various electronic structure methods to explore the noncovalent interactions in the formic acid (FA)–aromatic heterocycle (ZC4H4, where ZO, S and Se) dimers. The interaction energy (Eint) of these dimeric complexes is calculated within the supermolecular approach and the symmetry‐adapted perturbation theory (SAPT). We also investigate the effects of electron correlation and basis set size on the computation of Eint. Our study reveals that furan (OC4H4) prefers to interact with formic acid via the nonbonding electron of the O atom, whereas thiophene (SC4H4) and selenophene (SeC4H4) do the same via π‐electrons. Although there is an interplay of charge transfer from the nonbonding‐ and π‐orbital of the aromatic heterocycle moieties to the antibonding orbital of the OH bond in the formic acid, the complexes are primarily stabilized by electrostatic and dispersion forces. The quantum theory of atoms in molecule (QTAIM) analysis further confirms that these complexes involve closed‐shell interactions, particularly moderate‐strength hydrogen bonding. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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: 10.1002/qua.70182
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      – Code: eng
        Text: English
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        PageCount: 12
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      – SubjectFull: Formic acid
        Type: general
      – SubjectFull: Heterocyclic compounds
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      – SubjectFull: Atoms in molecules theory
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      – SubjectFull: Quantum chemistry
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      – SubjectFull: Computational chemistry
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      – SubjectFull: Hydrogen bonding
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      – SubjectFull: Intermolecular forces
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      – TitleFull: Quantum Chemical Insights Into Noncovalent Interactions Between Aromatic Heterocycles and Formic Acid.
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            NameFull: Buragohain, Haimyapriya
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            NameFull: Kumar, Vinod
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              Text: 4/5/2026
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              Y: 2026
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