Vibrations of the cubane molecule: inelastic neutron scattering study and theory

Date
1999-08-13
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Source Title
Chemical Physics Letters
Print ISSN
0009-2614
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Publisher
Elsevier
Volume
309
Issue
4-Mar
Pages
234 - 240
Language
English
Type
Article
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Abstract

Cubane (C8H8) is an immensely strained molecule whose C-C-C bond angle is 90 degrees rather than 109.5 degrees as expected for sp(3) bonding of carbon. We have measured the intramolecular vibrational spectrum of cubane using inelastic neutron scattering. The neutron data are used to test the transferability of various phenomenological potentials and tight-binding models to this highly strained molecule. Unlike these models, first-principles calculations of the INS spectrum (both energy and intensity) agree well with the experimental data.

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Keywords
Solid cubane, Phase-transition, Force-field, Spectra, Nmr
Citation
Published Version (Please cite this version)