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Updated: Aug 13, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Blue shift in X-H stretching frequency of molecules due to confinement
O Shameema1, C N Ramachandran, N Sathyamurthy
1Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur, India 208016.
Abstract:
The effect of spatial confinement on the properties of isoelectronic molecules HF, H2O, NH3, and CH4 has been studied by encapsulating them in a C60 fullerene cage. Second-order Møller-Plesset perturbation theoretical (MP2) calculations suggest that all the guest species are stable inside the fullerene cage. This stabilization arises from the dispersion interaction between the guest and the host. It is shown that the excitation energy (Esigma*-Esigma) for the X-H bond increases and that there is a blue shift in the stretching frequencies due to confinement.
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