On the Electronic Spectroscopy of the Iso-Polyhalomethanes

Authors

Aimable Kalume, Marquette UniversityFollow
Lisa George, Marquette University
Scott Reid, Marquette UniversityFollow

Document Type

Article

Publication Date

11-2012

Source Publication

Chemical Physics Letters

Abstract

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.

Comments

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

Recommended Citation

Kalume, Aimable; George, Lisa; and Reid, Scott, "On the Electronic Spectroscopy of the Iso-Polyhalomethanes" (2012). Chemistry Faculty Research and Publications. 219.
https://epublications.marquette.edu/chem_fac/219