Speaker
Description
SHASHANK SAHU, AMRESH KUMAR, ELANGANNAN ARUNAN,
Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore, India.
Hydrogen bonding controls the properties of water and DNA, molecules of life, and has received enormous attention in the last century. Yet, it does not have a universally accepted potential due to its dependence on various physical and chemical forces, such as electrostatics, polarization, dispersion, exchange repulsion, and charge-transfer covalency. Recently, Shahi et al.1 and Hays et al.2 observed binding energy and collisional excitation properties for CN/HCN complexes and noted that HNC has stronger interaction than HCN, though both have nearly identical dipole moment. Theoretical estimates on charges indicated that the H in HNC has higher charge than that in HCN. This suggested that the HCN/HNC interaction could be charge-dipole and the potential could show r2 dependence. We studied the potential energy surface of HCN/HNC complexes with different HB acceptors such as HF, HCN, HNC, C2H4, C2H2 and Ar. The first three acceptors have strong dipole moments, the next two have a quadrupole moment, and Ar is a spherical electron cloud. Depending on the acceptor, the interactions could vary as charge-dipole, charge-quadrupole and charge-induced dipole. The attractive part of the potential would then be expected to vary. This talk will summarize our results, which confirm that hydrogen bonding cannot be characterized as a specific physical force.
References:
1. Shahi, A.; and Arunan, E., Physical Chemistry Chemical Physics 16(42), 22935–22952 (2014).
2. Hays, B.M.; Gupta, D.; Guillaume, T.; Khedaoui, O. Abdelkader; Cooke, I.R.; Thibault, F.; Lique, F.; Sims, I.R. Nat Chem 14(7), 811–815 (2022).
| This abstract is submitted for.... | HBond 2025 conference |
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