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Matrix Isolation And Computational Study Of Isodifluorodibromomethane (F2 Cbr-Br): A Route To Br2 Formation In Cf2 Br2 Photolysis, Alexander N. Tarnovsky, Lisa George, Aimable Kalume, Patrick Z. El-Khoury, Scott A. Reid
Matrix Isolation And Computational Study Of Isodifluorodibromomethane (F2 Cbr-Br): A Route To Br2 Formation In Cf2 Br2 Photolysis, Alexander N. Tarnovsky, Lisa George, Aimable Kalume, Patrick Z. El-Khoury, Scott A. Reid
Chemistry Faculty Publications
The photolysis products of dibromodifluoromethane (CF2 Br 2) were characterized by matrix isolation infrared and UV/Visible spectroscopy, supported by ab initio calculations. Photolysis at wavelengths of 240 and 266 nm of CF2 Br2:Ar samples (∼1:5000) held at ∼5 K yielded iso- CF2 Br2 (F2 CBrBr), a weakly bound isomer of CF2 Br2, which is characterized here for the first time. The observed infrared and UV/Visible absorptions of iso- CF2 Br2 are in excellent agreement with computational predictions at the B3LYP/aug-cc-pVTZ level. Single point energy calculations at the CCSD(T)/aug-cc-pVDZ level on the B3LYP optimized geometries suggest that the isoform is a …