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Updated: Jul 14, 2026

Chemoselective Preparation of 1-Iodoalkynes, 1,2-Diiodoalkenes, and 1,1,2-Triiodoalkenes Based on the Oxidative Iodination of Terminal Alkynes
Published on: September 12, 2018
Vibrational assignments of 2-iodopyridine
Veenasangeeta Sortur1, Jayashree Yenagi, J Tonannavar
1Department of Physics, Karnatak University, Dharwad 580003, India.
Abstract:
A review of the vibrational assignments for 2-iodopyridine has been proposed based on the FT-Raman (3500-50cm(-1)) and IR (4000-400cm(-1)) spectral measurements. Equilibrium geometries and vibrational frequencies have been computed from a variety of electronic structure methods: the ab initio (RHF), six DFT (BLYP, BP86, B3LYP, B3P86, B3PW91 and SVWN) and MP2 methods using 3-21G*, LANL2DZ and DGDZVP basis sets. A normal coordinate analysis has been carried out: the normal modes and their couplings are characterized in terms of potential energy distributions (PEDs). The comparison of assignments for pyridine and halopyridines shows that several of the normal modes arise from coupled vibrations in 2-iodopyridine. The BP86 and B3LYP methods with LANL2DZ basis set have performed reasonably well in reproducing the observed spectra, demonstrating that the LANL2DZ basis set (with effective core potential representations of electrons near the nuclei for post-third row atoms) is suitable for 2-iodopyridine.
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