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Chemical Physics Letters


The iso-polyhalomethanes are important reactive intermediates, displaying intense near-UV absorption bands that have been assigned to the S0 → S3 transition on the basis of Time-Dependent Density Functional Theory (TDDFT) calculations. In this work, theory and multi-dimensional Franck–Condon (FC) analysis are used to model the electronic spectra of selected iso-polyhalomethanes. The S0 → S3 transition approximately corresponds to a π–π transition on the halocarbocation subunit, which induces significant geometry changes. The calculated multimode FC profiles capture features of the experimental spectra of the matrix-isolated species, and are compared with the results of previous Resonance Raman studies of the isomers in solution.


Accepted version. Chemical Physics Letters, Vol. 551, No. 1 (November 2012): 64–67. DOI. © 2012 Elsevier. Used with permission.

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