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Hydrogen bond potentials for some HCN and HNC complexes.

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Title: Hydrogen bond potentials for some HCN and HNC complexes.
Authors: Sahu, Shashank1 (AUTHOR), Kumar, Amresh1 (AUTHOR), Arunan, Elangannan1 (AUTHOR) arunan@iisc.ac.in
Source: Journal of Chemical Sciences. Jun2026, Vol. 138 Issue 2, p1-6. 6p.
Abstract: Though hydrogen bonding has been discussed for over a century now, no hydrogen bonding potential has been proposed yet. In recent years, Shahi and Arunan [Phys. Chem. Chem. Phys.16(42), 22935–22952 (2014)] and Hays et al. [Nature Chem14(7), 811–815 (2022)] reported results that suggested that HNC has stronger intermolecular interaction than HCN, though both have nearly identical dipole moment. Theoretical estimation on charges indicated that the H in HNC has a higher charge than that in HCN. This suggested that the HCN/HNC interaction could be charge-dipole and the potential could show r−2 dependence. We examined the potential energy curves of HCN/HNC complexes with HB acceptors, including HF, HCN, HNC, C2H4, C2H2, and Ar through MP2/(full)/aug-cc-PVTZ level of calculations. The initial three acceptors possess significant dipole moments, the subsequent two exhibit a quadrupole moment, and the last acceptor, Ar, features a spherical electron cloud on average. Depending on the acceptor, the interactions could vary as charge-dipole, charge-quadrupole, and charge-induced dipole. Our results show that the attractive part of the potentials do vary as r−n as expected for these interactions, though all of them have a geometry that could be characterized as hydrogen bonded. This work confirms that hydrogen bonding cannot be attributed to any single physical force. Hydrogen bond potential energy curve for the HF⋯HCN and C2H2⋯HCN complexes show 1/r2 and 1/r3 dependence as expected for chargedipole and charge-quadrupole interactions. This shows that the common description of hydrogen bonding as dipole-dipole interaction is inaccurate [ABSTRACT FROM AUTHOR]
Copyright of Journal of Chemical Sciences is the property of Springer Nature 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: Hydrogen bond potentials for some HCN and HNC complexes.
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  Data: <searchLink fieldCode="AR" term="%22Sahu%2C+Shashank%22">Sahu, Shashank</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kumar%2C+Amresh%22">Kumar, Amresh</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Arunan%2C+Elangannan%22">Arunan, Elangannan</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> arunan@iisc.ac.in</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Chemical+Sciences%22">Journal of Chemical Sciences</searchLink>. Jun2026, Vol. 138 Issue 2, p1-6. 6p.
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Though hydrogen bonding has been discussed for over a century now, no hydrogen bonding potential has been proposed yet. In recent years, Shahi and Arunan [Phys. Chem. Chem. Phys.16(42), 22935–22952 (2014)] and Hays et al. [Nature Chem14(7), 811–815 (2022)] reported results that suggested that HNC has stronger intermolecular interaction than HCN, though both have nearly identical dipole moment. Theoretical estimation on charges indicated that the H in HNC has a higher charge than that in HCN. This suggested that the HCN/HNC interaction could be charge-dipole and the potential could show r−2 dependence. We examined the potential energy curves of HCN/HNC complexes with HB acceptors, including HF, HCN, HNC, C2H4, C2H2, and Ar through MP2/(full)/aug-cc-PVTZ level of calculations. The initial three acceptors possess significant dipole moments, the subsequent two exhibit a quadrupole moment, and the last acceptor, Ar, features a spherical electron cloud on average. Depending on the acceptor, the interactions could vary as charge-dipole, charge-quadrupole, and charge-induced dipole. Our results show that the attractive part of the potentials do vary as r−n as expected for these interactions, though all of them have a geometry that could be characterized as hydrogen bonded. This work confirms that hydrogen bonding cannot be attributed to any single physical force. Hydrogen bond potential energy curve for the HF⋯HCN and C2H2⋯HCN complexes show 1/r2 and 1/r3 dependence as expected for chargedipole and charge-quadrupole interactions. This shows that the common description of hydrogen bonding as dipole-dipole interaction is inaccurate [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Chemical Sciences is the property of Springer Nature 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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RecordInfo BibRecord:
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        Value: 10.1007/s12039-026-02530-x
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      – Code: eng
        Text: English
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        PageCount: 6
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      – TitleFull: Hydrogen bond potentials for some HCN and HNC complexes.
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            NameFull: Sahu, Shashank
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            NameFull: Kumar, Amresh
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            NameFull: Arunan, Elangannan
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            – D: 01
              M: 06
              Text: Jun2026
              Type: published
              Y: 2026
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              Value: 138
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