Thermal and magnetic properties and vibrational analysis of 4-(dimethylamino) pyridine: a quantum chemical approach.

Abstract

The FT-IR and FT-Raman spectra of 4-(dimethylamino) pyridine (4DMAP) have been recorded in the region 4000-500 cm(-1)and 3500-100 cm(-1). Quantum chemical calculations of energy, geometry and vibrational wavenumbers of 4DMAP were carried out by using ab initio HF and density functional theory (DFT/B3LYP) with complete relaxation in the potential energy… (More)
DOI: 10.1016/j.saa.2014.01.023

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