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Journal of Physical Chemistry A, Vol.112, No.23, 5025-5027, 2008
Vibrational characterization of the 1 : 1 iodine-benzene complex isolated in solid krypton
The structure and properties of a 1: 1 iodine-benzene complex isolated in an inert krypton matrix at low temperature have been studied with infrared and resonance Raman spectroscopy and with MP2 calculations. The structure of the ground-state complex is found to be unsymmetric, and the I-I vibrational frequency is found to be red-shifted by 3.94 cm(-1) upon complexation. The experimental data agree well with computational results, leading to the conclusion that the I-2-Bz complex structure is not axial but of above-bond type, identically with other halogen-benzene complexes.