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Electron Density, Interaction Energy and Hydrogen-Bond Radius of C–H...O Interaction


Affiliations
1 Department of Physics, Amrit Campus, Tribhuvan University, Thamel, Kathmandu, Nepal
 

Atoms in theoretical analysis of molecules was used to study C–H...O interaction taking five different molecules with the same acceptor, O of water. The relation between electron density at hydrogen-bond critical point and interaction energy has been studied and hydrogen-bond radii were derived. Although a linear relationship was obtained like other intermolecular interactions, the value of linear parameters was found to be different when a similar type of interaction was compared suggesting that the parameters depend on the type of acceptor and donor and not the type of interaction. The H-bond radii for this type of interaction were found to have significant variance.

Keywords

Electron Density, Hydrogen-Bond Radius, Interaction Energy, Linear Parameters.
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  • Electron Density, Interaction Energy and Hydrogen-Bond Radius of C–H...O Interaction

Abstract Views: 460  |  PDF Views: 129

Authors

R. Parajuli
Department of Physics, Amrit Campus, Tribhuvan University, Thamel, Kathmandu, Nepal

Abstract


Atoms in theoretical analysis of molecules was used to study C–H...O interaction taking five different molecules with the same acceptor, O of water. The relation between electron density at hydrogen-bond critical point and interaction energy has been studied and hydrogen-bond radii were derived. Although a linear relationship was obtained like other intermolecular interactions, the value of linear parameters was found to be different when a similar type of interaction was compared suggesting that the parameters depend on the type of acceptor and donor and not the type of interaction. The H-bond radii for this type of interaction were found to have significant variance.

Keywords


Electron Density, Hydrogen-Bond Radius, Interaction Energy, Linear Parameters.

References





DOI: https://doi.org/10.18520/cs%2Fv114%2Fi06%2F1295-1298