Hydrogen bond potentials for some HCN and HNC complexes.
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| Title: | Hydrogen bond potentials for some HCN and HNC complexes. |
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| 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] |
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| Database: | Engineering Source |
| 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] |
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| ISSN: | 09743626 |
| DOI: | 10.1007/s12039-026-02530-x |
